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152. 4-Acetylpiperazinium picrate

Author

Kavitha, Channappa N., primary, Kaur, Manpreet, additional, Jasinski, Jerry P., additional, and Yathirajan, Hemmige S., additional

Published
2014
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156. 2-Aminopyrimidinium picrate

Author

Narayana, Badiadka, Sarojini, Balladka Kunhanna, Prakash Kamath, K., Yathirajan, Hemmige S., Bolte, Michael, Narayana, Badiadka, Sarojini, Balladka Kunhanna, Prakash Kamath, K., Yathirajan, Hemmige S., and Bolte, Michael more...

Abstract

The geometric parameters of the title compound, C4H6N3+·C6H2N3O7-, are in the usual ranges. While two nitro groups are almost coplanar with the aromatic picrate ring [dihedral angles 3.0 (2) and 4.4 (3)°], the third is significantly twisted out of this plane [dihedral angle 46.47 (8)°]. Anions and cations are connected via N-H...O hydrogen bonds. The molecules crystallize in planes parallel to (1\overline{2}1). Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.036; wR factor = 0.099; data-to-parameter ratio = 10.9. more...

Published
2008

159. Phthalazin-1(2H)-one–picric acid (1/1)

Author

Yathirajan, Hemmige S., Narayana, Badiadka, Swamy, M. T., Sarojini, Balladka Kunhanna, Bolte, Michael, Yathirajan, Hemmige S., Narayana, Badiadka, Swamy, M. T., Sarojini, Balladka Kunhanna, and Bolte, Michael more...

Abstract

The geometric parameters of the title compound, C8H6N2O·C6H3N3O7, are in the usual ranges. The three nitro groups are almost coplanar with the aromatic picrate ring [dihedral angles 10.2 (2)°, 7.62 (16) and 8.08 (17)°]. The molecular conformation of the picric acid is stabilized by an intramolecular O-H...O hydrogen bond. The phthalazin-1(2H)-one molecules are connected via N-H...O hydrogen bonds, forming centrosymmetric dimers. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.034; wR factor = 0.091; data-to-parameter ratio = 11.1. more...

Published
2007

160. Three closely related 4,5,6,7-tetrahydro-1 H-pyrazolo[4,3- c]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions.

Author

Sagar, Belakavadi K., Harsha, Kachigere B., Yathirajan, Hemmige S., Rangappa, Kanchugarakoppal S., Rathore, Ravindranath S., and Glidewell, Christopher

Subjects
PYRIDINE, HYDROGEN bonding, MOLECULAR conformation, CHEMICAL synthesis, HETEROCYCLIC compounds
Abstract

In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1 H-pyrazolo[4,3- c]pyridine, C21H19F4ript>N3O2S, (I), 1-(4-chlorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1 H-pyrazolo[4,3- c]pyridine, C21H19ClF3N3O2S, (II), and 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1 H-pyrazolo[4,3- c]pyridine, C22H22F3N3O2S, (III), the reduced pyridine ring adopts a half-chair conformation with the methylsulfonyl substituent occupying an equatorial site. Although compounds (I) and (II) are not isostructural, having the space groups Pbca and P212121, respectively, their molecular conformations are very similar, but the conformation of compound (III) differs from those of (I) and (II) in the relative orientation of the N-benzyl and methylsulfonyl substituents. In compounds (II) and (III), but not in (I), the trifluoromethyl groups are disordered over two sets of atomic sites. Molecules of (I) are linked into centrosymmetric dimers by C-H...π(arene) hydrogen bonds, molecules of (II) are linked by two C-H...O hydrogen bonds to form ribbons of R33(18) rings, which are themselves further linked by a C-Cl...π(arene) interaction, and a combination of C-H...O and C-H...π(arene) hydrogen bonds links the molecules of (III) into sheets. Comparisons are made with the structures of some related compounds. [ABSTRACT FROM AUTHOR] more...

Published
2017
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161. Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl)-acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide.

Author

Narayana, Badiadka, Yathirajan, Hemmige S., Rathore, Ravindranath, and Glidewelld, Christopher

Subjects
*CRYSTAL structure, *ACETAMIDE, *HYDROGEN bonding
Abstract

In the crystal of 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide, C14H11ClINO, molecules are linked by a combination of N-H...O and C-H...O hydrogen bonds to form a C(4)C(4)[R2 1(7)] chain of rings and chains of this type are linked by a combination of C-Cl...π(arene) and C-I...π(arene) interactions to form deeply puckered twofold interwoven sheets. In the crystal of 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide, C12H10ClN3O, molecules are linked into complex sheets by N-H...N, C-H...N and C-H...O hydrogen bonds, and by C-H...π(arene) interactions. [ABSTRACT FROM AUTHOR] more...

Published
2016
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162. Different molecular conformations co-exist in each of three 2-aryl- N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H-pyrazol-4-yl)acetamides: hydrogen bonding in zero, one and two dimensions.

Author

Narayana, Badiadka, Yathirajan, Hemmige S., Rathore, Ravindranath S., and Glidewell, Christopher

Subjects
*MOLECULAR conformation, *ACETAMIDE, *HYDROGEN bonding, *ANTIPYRINE, *ANTIBACTERIAL agents, *CRYSTAL structure, *MOLECULAR structure, *PYRAZOLES
Abstract

4-Antipyrine [4-amino-1,5-dimethyl-2-phenyl-1 H-pyrazol-3(2 H)-one] and its derivatives exhibit a range of biological activities, including analgesic, antibacterial and anti-inflammatory, and new examples are always of potential interest and value. 2-(4-Chlorophenyl)- N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H-pyrazol-4-yl)acetamide, C19H18ClN3O2, (I), crystallizes with Z′ = 2 in the space group P, whereas its positional isomer 2-(2-chlorophenyl)- N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H-pyrazol-4-yl)acetamide, (II), crystallizes with Z′ = 1 in the space group C2/ c; the molecules of (II) are disordered over two sets of atomic sites having occupancies of 0.6020 (18) and 0.3980 (18). The two independent molecules of (I) adopt different molecular conformations, as do the two disorder components in (II), where the 2-chlorophenyl substituents adopt different orientations. The molecules of (I) are linked by a combination of N-H...O and C-H...O hydrogen bonds to form centrosymmetric four-molecule aggregates, while those of (II) are linked by the same types of hydrogen bonds forming sheets. The related compound N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H-pyrazol-4-yl)-2-(3-methoxyphenyl)acetamide, C20H21N3O3, (III), is isomorphous with (I) but not strictly isostructural; again the two independent molecules adopt different molecular conformations, and the molecules are linked by N-H...O and C-H...O hydrogen bonds to form ribbons. Comparisons are made with some related structures, indicating that a hydrogen-bonded R22(10) ring is the common structural motif. [ABSTRACT FROM AUTHOR] more...

Published
2016
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166. 3-Chloro-4-fluoroanilinium picrate

Author

Sarojini, Balladka K., primary, Narayana, Badiadka, additional, Yathirajan, Hemmige S., additional, Gerber, Thomas, additional, van Brecht, Benjamin, additional, and Betz, Richard, additional

Published
2013
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187. 2-(2-Benzylphenyl)propan-2-ol

Author

Betz, Richard, primary, Gerber, Thomas, additional, Hosten, Eric, additional, Siddaraju, B. P., additional, Yathirajan, Hemmige S., additional, and Ramesha, A. R., additional

Published
2011
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190. Opipramol dihydrochloride

Author

Betz, Richard, primary, Gerber, Thomas, additional, Hosten, Eric, additional, Siddaraju, Budanoor P., additional, and Yathirajan, Hemmige S., additional

Published
2011
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199. Crystal structure of ethyl (1RS,6SR)-4-(2-methyl-1H-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)-cyclohex-3-ene-1-carboxylate.

Author

Mohan, Billava J., Sarojini, Balladka K., Yathirajan, Hemmige S., Rathore, Ravindranath, and Glidewell, Christopher

Subjects
CARBOXYLATES, CRYSTAL structure, HYDROGEN bonding
Abstract

The title compound, C19H17Cl3N2O3, has been prepared in a cyclocondensation reaction between 2,3,5-trichlorobenzaldehye and 4-acetyl-2-methyl-1H-imida-zole. The cyclohexenone ring adopts an envelope conformation with the C atom substituted by the trichlorophenyl ring as the flap. The mutually trans ester and aryl substituents both occupy equatorial sites. In the crystal, a combination of N--H⋯O and C--H⋯N hydrogen bonds links the molecules into ribbons of edge-fused centrosymmetric rings, which enclose R2²(14) and R44(16) alternate ring motifs, propagating along the b-axis direction. [ABSTRACT FROM AUTHOR] more...

Published
2016
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200. (2-Chloroanilino)acetophenone

Author

Anilkumar, Haleyur G., primary, Yathirajan, Hemmige S., additional, Nagaraja, Padmarajaiah, additional, and Bolte, Michael, additional

Published
2005
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