16 results on '"Akoun Abou"'
Search Results
2. Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluorobenzoate
- Author
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Akoun Abou, Jules Yoda, Abdoulaye Djandé, Stéphane Coussan, and T. Jérémie Zoueu
- Subjects
coumarin ester ,C—H...O hydrogen bonds ,π–π stacking interactions ,Hirshfeld surface analysis ,quantum chemical calculations ,crystal structure ,Crystallography ,QD901-999 - Abstract
In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03 (15)° relative to the coumarin plane (r.m.s deviation = 0.009 Å). This conformation of (I) is stabilized by an intramolecular C—H...O hydrogen bond, which closes a five-membering ring. In the crystal, molecules of (I) form infinite zigzag chains along the b-axis direction, linked by C—H...O hydrogen bonds. Furthermore, the crystal structure is supported by π–π stacking interactions between neighbouring pyrone and benzene or coumarin rings [centroid–centroid distances in the range 3.5758 (18)–3.6115 (16) Å], as well as C=O...π interactions [O...centroid distances in the range 3.266 (3)–3.567 (3) Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4 (4)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2018
- Full Text
- View/download PDF
Catalog
3. 2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate
- Author
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Mohammad Ouédraogo, Akoun Abou, Abdoulaye Djandé, Olivier Ouari, and T. Jérémie Zoueu
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crystal structure ,C—H...O hydrogen bond ,coumarin ,Hirshfeld surface analysis ,quantum chemical calculations ,Crystallography ,QD901-999 - Abstract
In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12)° with respect to the planar (r.m.s deviation = 0.016 Å) coumarin ring system. An intramolecular C—H...O hydrogen bond closes an S(6) ring motif. In the crystal, C—H...O contacts generate infinite C(6) chains along the b-axis direction. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid–centroid distance = 3.7034 (18) Å] and C=O...π interactions [O...centroid = 3.760 (3) Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin ring system and the benzoate ring (129.1°) is somewhat lower than the observed value [141.3 (3)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2018
- Full Text
- View/download PDF
4. Crystal structure of 3-(2-hydroxyethyl)-2-methylsulfanyl-6-nitro-3H-benzimidazol-1-ium chloride monohydrate
- Author
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Akoun Abou, Siomenan Coulibali, Rita Kakou-Yao, T. Jérémie Zoueu, and A. Jules Tenon
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crystal structure ,benzimidazole derivative ,hydrogen bonding ,π–π interactions ,Crystallography ,QD901-999 - Abstract
In the cation of the title hydrated molecular salt, C10H12N3O3S+·Cl−·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å) and the nitro group is inclined at an angle of 4.86 (9)° to this plane. In the crystal, C—H...O hydrogen bonds form centrosymmetric R22(20) dimers and these are further aggregated through N—H...O and O—H...Cl hydrogen bonds involving the water molecules and chloride anions. Aromatic π–π stacking interactions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid–centroid distances of 3.5246 (9) and 3.7756 (9) Å, respectively. Analysis of the bond lengths and comparison with related compounds show that the nitro substituent is not involved in conjugation with the adjacent π-system and hence has no effect on the charge distribution of the heterocyclic ring. more...
- Published
- 2016
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- View/download PDF
5. 3-Hydroxy-3-methylisochroman-1-one–2-(carboxymethyl)benzoic acid (1/1)
- Author
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Akoun Abou, Ludovic Akonan, Frédérica Koblavi-Mansilla, Aka Joseph N'gouan, and Konan René Kambo
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crystal structure ,1:1 co-crystal of 3-hydroxy-3-methylisochroman-1-one–2-(carboxymethyl)benzoic acid ,hydrogen bonding ,C—H...π(ring) interactions ,C=O...π(ring) interactions ,Crystallography ,QD901-999 - Abstract
The title co-crystalline compound, C10H10O3·C9H8O4, has been synthesized and characterized in a single-crystal X-ray diffraction study. In the 3-hydroxy-3-methylisochroman-1-one molecule, the six-membered heterocyclic ring lies between an envelope and a screw-boat conformation. In the 2-carboxymethylbenzoic acid, molecule, the 2-carboxymethyl substituent is almost planar (r.m.s deviation = 0.048 Å) and makes a dihedral angle of 79.59 (7)° with the planar benzene ring. In this molecule, intramolecular C—H...O contacts generate five- and six-membered rings, forming a tricyclic ring system. In the crystal, classical O—H...O and C—H...O hydrogen bonds combine with C—H...π(ring) and unusual C=O...π(ring) contacts to generate a three-dimensional network. more...
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- 2018
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6. 2-Oxo-2H-chromen-7-yl 4-methylbenzoate
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Abdoulaye Djandé, Akoun Abou, Félix Kini, Konan René Kambo, and Michel Giorgi
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crystal structure ,C—H...O hydrogen bond ,coumarin ,Hirshfeld surface analysis ,Crystallography ,QD901-999 - Abstract
In the title compound, C17H12O4, the benzoate ring is oriented at an acute angle of 60.14 (13)° relative to the coumarin plane (r.m.s. deviation = 0.006 Å). This conformation is stabilized by an intramolecular C—H...O weak hydrogen bond, which forms a five-membered ring. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid-to-centroid distances in the range 3.6286 (1)–3.6459 (1) Å] and C=O...π interactions [O...centroid distances in the range 3.2938 (1)–3.6132 (1) Å]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2018
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7. 8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5H-1-oxa-2,4-diazaacenaphthylene
- Author
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Soro Yaya, Akoun Abou, Jérôme Marrot, Jean-Marie Coustard, and Fanté Bamba
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crystal structure ,Crystallography ,Chemistry ,02 engineering and technology ,Crystal structure ,021001 nanoscience & nanotechnology ,010403 inorganic & nuclear chemistry ,01 natural sciences ,Medicinal chemistry ,diazadihydroacenaphthylene derivative ,0104 chemical sciences ,QD901-999 ,hydrogen bonding and c—h...π interactions ,0210 nano-technology - Abstract
In the tricyclic title compound, C11H12N2OS, the 2,3,4,5-tetrahydropyridine ring adopts a half-chair conformation. This ring makes dihedral angles of 27.72 (7) and 45.17 (7)°, respectively, with the isoxazole and the cyclohexa-1,3-diene rings while the isoxazole ring is oriented at an acute angle of 63.46 (7)° with respect to the cyclohexa-1,3-diene ring. In the crystal, molecules associate via C—H...N hydrogen bonds and C—H...π interactions, forming a three-dimensional network. more...
- Published
- 2021
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8. 8-Methyl-3-methyl-sulfanyl-8a,8b-di-hydro-5
- Author
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Akoun, Abou, Fanté, Bamba, Jérôme, Marrot, Soro, Yaya, and Jean-Marie, Coustard
- Abstract
In the tricyclic title compound, C
- Published
- 2021
9. Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluorobenzoate
- Author
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Abdoulaye Djandé, Stéphane Coussan, Akoun Abou, Jules Yoda, T.J. Zoueu, Physique des interactions ioniques et moléculaires (PIIM), and Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS) more...
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crystal structure ,C—H...O hydrogen bonds ,Stacking ,Crystal structure ,Dihedral angle ,010402 general chemistry ,010403 inorganic & nuclear chemistry ,Ring (chemistry) ,01 natural sciences ,lcsh:Chemistry ,Crystal ,chemistry.chemical_compound ,π–π stacking interactions ,[CHIM]Chemical Sciences ,coumarin ester ,Hirshfeld surface analysis ,General Materials Science ,Benzene ,ComputingMilieux_MISCELLANEOUS ,[CHIM.ORGA]Chemical Sciences/Organic chemistry ,Hydrogen bond ,General Chemistry ,Condensed Matter Physics ,Pyrone ,0104 chemical sciences ,3. Good health ,Crystallography ,lcsh:QD1-999 ,chemistry ,quantum chemical calculations - Abstract
In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03 (15)° relative to the coumarin plane (r.m.s deviation = 0.009 Å). This conformation of (I) is stabilized by an intramolecular C—H...O hydrogen bond, which closes a five-membering ring. In the crystal, molecules of (I) form infinite zigzag chains along the b-axis direction, linked by C—H...O hydrogen bonds. Furthermore, the crystal structure is supported by π–π stacking interactions between neighbouring pyrone and benzene or coumarin rings [centroid–centroid distances in the range 3.5758 (18)–3.6115 (16) Å], as well as C=O...π interactions [O...centroid distances in the range 3.266 (3)–3.567 (3) Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4 (4)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2018
- Full Text
- View/download PDF
10. Crystal structure of 3-(2-hydroxyethyl)-2-methylsulfanyl-6-nitro-3H-benzimidazol-1-ium chloride monohydrate
- Author
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A. Jules Tenon, Akoun Abou, Siomenan Coulibali, T. Jérémie Zoueu, and Rita Kakou-Yao
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crystal structure ,010405 organic chemistry ,Stereochemistry ,Hydrogen bond ,Stacking ,Substituent ,benzimidazole derivative ,General Chemistry ,Crystal structure ,hydrogen bonding ,010402 general chemistry ,Condensed Matter Physics ,Ring (chemistry) ,01 natural sciences ,Medicinal chemistry ,0104 chemical sciences ,lcsh:Chemistry ,Bond length ,chemistry.chemical_compound ,lcsh:QD1-999 ,chemistry ,Sulfanyl ,π–π interactions ,Nitro ,General Materials Science - Abstract
In the cation of the title hydrated molecular salt, C10H12N3O3S+·Cl−·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å) and the nitro group is inclined at an angle of 4.86 (9)° to this plane. In the crystal, C—H...O hydrogen bonds form centrosymmetricR22(20) dimers and these are further aggregated through N—H...O and O—H...Cl hydrogen bonds involving the water molecules and chloride anions. Aromatic π–π stacking interactions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid–centroid distances of 3.5246 (9) and 3.7756 (9) Å, respectively. Analysis of the bond lengths and comparison with related compounds show that the nitro substituent is not involved in conjugation with the adjacent π-system and hence has no effect on the charge distribution of the heterocyclic ring. more...
- Published
- 2016
- Full Text
- View/download PDF
11. Synthesis, Characterization, Crystal Structure and Quantum Chemical Calculations of 2-oxo-2H-chromen-3-yl Acetate
- Author
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Siaka Sosso, Affiba Florance Kouassi, Akoun Abou, Olivier Ouari, Thouakesseh Jeremie Zoueu, and Abdoulaye Djandé
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chemistry.chemical_compound ,Crystallography ,Materials science ,Molecular geometry ,chemistry ,Ab initio ,Molecule ,Orthorhombic crystal system ,Density functional theory ,Molecular orbital ,General Medicine ,Crystal structure ,Derivative (chemistry) - Abstract
This paper is focused on a combined experimental and theoretical study of 3-substituted coumarin derivative, the 2-oxo-2H-chromen-3-yl acetate (I). The compound was synthesized by reacting chroman-2,3-dione and acetic anhydride in dried diethyl ether in the presence of dried pyridine and crystallized in the orthorhombic crystal system with Pbca space group. The lattice parameters of the structure are a=14.6770 (1), b=7.1079 (1), c=17.6767 (2) A, α=β=γ=90° with 8 molecules per unit cell (Z=8). The compound has been characterized structurally by Spectroscopy utilizing 1H NMR, 13C NMR and IR techniques and by crystallography using the X-Ray diffraction (XRD) analysis. In the crystallographic study, the positions of the atoms were determined by direct methods and refined to a final R value of 0.038 for 1768 independent reflections. The stabilization of the structure is provided by intermolecular C-H•••O hydrogen bonds extending along [010] direction. Likewise, the presence and nature of intermolecular contacts are determined by the 3-D molecular Hirshfeld surface and 2-D fingerprint plot analysis which indicate the main contributions to the Hirshfeld surface, 38.7% for O ••• H and 28.7% for H •• H. Moreover, the molecular geometry of (I) was as well minimized utilizing density functional theory (DFT/RB3LYP), the frequency calculations with RB3LYP method, the basic ab initio model i.e the restricted Hartree-Fock (RHF) and the exchange component of Perdew and Wang’s 1991 functional B3PW91 methods with the 6-311++G(d, p) basis set in ground state. The derived structural parameters highlight very good correlation with the crystallographic results. Frontier molecular orbitals (HOMO-LUMO), their energy gap, the non-linear optical effects (NLO) and related reactive parameters were also computed to better apprehend the properties of the molecule. more...
- Published
- 2021
- Full Text
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12. Synthesis, Spectrometric Characterization, X-Ray Study and Quantum Chemical Calculations of 2-oxo-2H-chromen-7-yl 4-chlorobenzoate
- Author
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Abdoulaye Djandé, Akoun Abou, Jules Yoda, Stephane Coussan, Adama Saba, Physique des interactions ioniques et moléculaires (PIIM), and Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS) more...
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[CHIM.COOR]Chemical Sciences/Coordination chemistry ,ComputingMilieux_MISCELLANEOUS - Abstract
International audience
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- 2019
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13. 2-Oxo-2
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Mohammad, Ouédraogo, Akoun, Abou, Abdoulaye, Djandé, Olivier, Ouari, and T Jérémie, Zoueu
- Subjects
crystal structure ,Hirshfeld surface analysis ,C—H⋯O hydrogen bond ,quantum chemical calculations ,coumarin ,Research Communications - Abstract
The structure of a coumarin ester is reported and compared with the results of a quantum chemical calculation. In the crystal, intermolecular C—H⋯O contacts generate an infinite C(6) chain along the b axis. C=O⋯π and π–π stacking interactions also occur. Hirshfeld surface analysis was used to confirm and quantify the supramolecular interactions., In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12)° with respect to the planar (r.m.s deviation = 0.016 Å) coumarin ring system. An intramolecular C—H⋯O hydrogen bond closes an S(6) ring motif. In the crystal, C—H⋯O contacts generate infinite C(6) chains along the b-axis direction. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid–centroid distance = 3.7034 (18) Å] and C=O⋯π interactions [O⋯centroid = 3.760 (3) Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin ring system and the benzoate ring (129.1°) is somewhat lower than the observed value [141.3 (3)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2018
14. 2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate
- Author
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Abdoulaye Djandé, Akoun Abou, Rita Kakou-Yao, Bintou Sessouma, Adama Saba, Université Ouaga (Université Ouaga), Université Ouagadougou [Université Ouagadougou], Institut national polytechnique Félix Houphouët-Boigny, Institut National Polytechnique Félix Houphouët-Boigny, Université Ouagadougou, Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université Joseph Ki-Zerbo [Ouagadougou] (UJZK) more...
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crystal structure ,Stacking ,Crystal structure ,Dihedral angle ,010402 general chemistry ,010403 inorganic & nuclear chemistry ,Ring (chemistry) ,Bioinformatics ,coumarin ,01 natural sciences ,lcsh:Chemistry ,Crystal ,chemistry.chemical_compound ,Hirshfeld surface analysis ,[CHIM]Chemical Sciences ,General Materials Science ,Benzene ,Chemistry ,Hydrogen bond ,General Chemistry ,Condensed Matter Physics ,Condensed Matter::Mesoscopic Systems and Quantum Hall Effect ,Pyrone ,3. Good health ,0104 chemical sciences ,Crystallography ,lcsh:QD1-999 ,C—H...O hydrogen bond ,quantum chemical calculations - Abstract
WOS:000428789400024; In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12)degrees with respect to the planar (r.m.s deviation = 0.016 angstrom) coumarin ring system. An intramolecular C-H center dot center dot center dot O hydrogen bond closes an S(6) ring motif. In the crystal, C-H center dot center dot center dot O contacts generate infinite C(6) chains along the b-axis direction. Also present are pi-pi stacking interactions between neighbouring pyrone and benzene rings [centroid-centroid distance = 3.7034 (18) A degrees] and C=O center dot center dot center dot pi interactions [O center dot center dot center dot centroid = 3.760 (3) angstrom]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin ring system and the benzoate ring (129.1 degrees) is somewhat lower than the observed value [141 .3 (3)degrees]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2018
- Full Text
- View/download PDF
15. Crystal structure of 3-(2-hy-droxy-eth-yl)-2-methyl-sulfanyl-6-nitro-3
- Author
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Akoun, Abou, Siomenan, Coulibali, Rita, Kakou-Yao, T Jérémie, Zoueu, and A Jules, Tenon
- Subjects
crystal structure ,benzimidazole derivative ,π–π interactions ,hydrogen bonding ,Research Communications - Abstract
The title hydrated salt, C10H12N3O3S+·Cl−·H2O, forms centrosymmetric (20) dimers through intermolecular C—H⋯O hydrogen bonds. These dimers are stacked via N—H⋯O and O—H⋯Cl hydrogen bonds involving the water molecules and chloride anions. Offset π–π interactions are also present., In the cation of the title hydrated molecular salt, C10H12N3O3S+·Cl−·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å) and the nitro group is inclined at an angle of 4.86 (9)° to this plane. In the crystal, C—H⋯O hydrogen bonds form centrosymmetric R 2 2(20) dimers and these are further aggregated through N—H⋯O and O—H⋯Cl hydrogen bonds involving the water molecules and chloride anions. Aromatic π–π stacking interactions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid–centroid distances of 3.5246 (9) and 3.7756 (9) Å, respectively. Analysis of the bond lengths and comparison with related compounds show that the nitro substituent is not involved in conjugation with the adjacent π-system and hence has no effect on the charge distribution of the heterocyclic ring. more...
- Published
- 2016
16. Synthesis, Spectrometric Characterization, X-Ray Crystallography and Quantum Chemical Calculations of 2-oxo-2H-chromen-7-yl Propionate
- Author
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Akoun Abou, Abdoulaye Djandé, Rita Kakou Yao, Olivier Ouari, Adama Saba, and Bintou Sessouma
- Subjects
Crystallography ,Molecular geometry ,Materials science ,Side chain ,Stacking ,Supramolecular chemistry ,Molecule ,Pharmacology (medical) ,Density functional theory ,Dihedral angle ,Ground state - Abstract
The title compound, (I), has been solved by direct methods and refined to a final R value of 0.038 for 1835 independent reflections. In the structure, the planar [r.m.s deviation = 0.014 A] chromen-2-one ring and the 7-propionate side chain are inclined to one another at an acute angle of 65.34(9)°. The molecules form R44 (30) tetrameric units via C—H···O interactions which extend into layers approximately parallel to the ab plane. Furthermore, the crystal structure is supported by π–π stacking interactions between neighbouring benzene and pyrone or coumarin rings [centroid–centroid distances in the range 3.6097(8)–3.6475(9)A], as well as C–H···π interactions [H···centroid distances in the range 2.95–3.00A]. The molecular geometry of (I) was also optimized using density functional theory (DFT/RB3LYP), RMP2 and RHF methods with the 6-311++G(d, p) basis set in ground state. The theoretical data resulting from these quantum chemical calculations are in good agreement with the observed structure, although the observed C—O—C—C torsion angle between the coumarin ring system and the 7-propionate side chain (121.49 (16)°) is somewhat lower than the DFT/RB3LYP calculated value (132.32°) and larger than the RMP2 (114.65°) and the RHF (69.19°) values. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions. more...
- Published
- 2019
- Full Text
- View/download PDF
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