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The structure of (R)-rasagiline mesylate [(R)-RasH + ·Mes - ], an active pharmaceutical ingredient used to treat Parkinson's disease, is presented. The structure was determined from laboratory and synchrotron powder diffraction data, refined using the Rietveld method, and validated and optimized using dispersion-corrected DFT calculations. The unit-cell parameters obtained in both experiments are in good agreement and the refinement with both datasets converged to good agreement factors. The final parameters obtained from laboratory data were a = 5.4905 (8), b = 6.536 (2), c = 38.953 (3) Å, V = 1398.0 (4) Å 3 and from synchrotron powder data were a = 5.487530 (10) Å, b = 6.528939 (12) Å, c = 38.94313 (9) Å, V = 1395.245 (5) Å 3 with Z = 4 and space group P2 1 2 1 2 1 . Preferred orientation was properly accounted for using the synchrotron radiation data, leading to a March-Dollase parameter of 1.140 (1) instead of the 0.642 (1) value obtained from laboratory data. In the structure, (R)-RasH + moieties form layers parallel to the ab plane connected by mesylate ions through N-H...O and C-H...O hydrogen bonds. These layers stack along the c axis and are further connected by C-H...π interactions. Hirshfeld surface analysis and fingerprint plot calculations indicate that the main interactions are: H...H (50.9%), H...C/C...H (27.1%) and H...O/O...H (21.1%)., (open access.)

Background: Oligo-recurrent disease has a consolidated evidence of long-term surviving patients due to the use of intense local cancer therapy. The latter combines real-time surgical exploration/resection with high-energy electron beam single dose of irradiation. This results in a very precise radiation dose deposit, which is an essential element of contemporary multidisciplinary individualized oncology., Methods: Patient candidates to proton therapy were evaluated in Multidisciplinary Tumor Board to consider improved treatment options based on the institutional resources and expertise. Proton therapy was delivered by a synchrotron-based pencil beam scanning technology with energy levels from 70.2 to 228.7 MeV, whereas intraoperative electrons were generated in a miniaturized linear accelerator with dose rates ranging from 22 to 36 Gy/min (at Dmax) and energies from 6 to 12 MeV., Results: In a period of 24 months, 327 patients were treated with proton therapy: 218 were adults, 97 had recurrent cancer, and 54 required re-irradiation. The specific radiation modalities selected in five cases included an integral strategy to optimize the local disease management by the combination of surgery, intraoperative electron boost, and external pencil beam proton therapy as components of the radiotherapy management. Recurrent cancer was present in four cases (cervix, sarcoma, melanoma, and rectum), and one patient had a primary unresectable locally advanced pancreatic adenocarcinoma. In re-irradiated patients (cervix and rectum), a tentative radical total dose was achieved by integrating beams of electrons (ranging from 10- to 20-Gy single dose) and protons (30 to 54-Gy Relative Biological Effectiveness (RBE), in 10-25 fractions)., Conclusions: Individual case solution strategies combining intraoperative electron radiation therapy and proton therapy for patients with oligo-recurrent or unresectable localized cancer are feasible. The potential of this combination can be clinically explored with electron and proton FLASH beams., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Calvo, Ayestaran, Serrano, Cambeiro, Palma, Meiriño, Morcillo, Lapuente, Chiva, Aguilar, Azcona, Pedrero, Pascau, Delgado, Aristu and Prezado.)

The structure of racemic ( RS )-trichlorme-thia-zide [systematic name: ( RS )-6-chloro-3-(di-chloro-meth-yl)-1,1-dioxo-3,4-di-hydro-2 H -1λ 6 ,2,4-benzo-thia-di-azine-7-sulfonamide], C 8 H 8 Cl 3 N 3 O 4 S 2 ( RS -TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using DASH [David et al. (2006 ▸). J. Appl. Cryst. 39 , 910-915.], refined by the Rietveld method with TOPAS-Academic [Coelho (2018 ▸). J. Appl. Cryst. 51 , 210-218], and optimized using DFT-D calculations. The extended structure consists of head-to-tail dimers connected by π-π inter-actions which, in turn, are connected by C-Cl⋯π inter-actions. They form chains propagating along [101], further connected by N-H⋯O hydrogen bonds to produce layers parallel to the ac plane that stack along the b -axis direction, connected by additional N-H⋯O hydrogen bonds. The Hirshfeld surface analysis indicates a major contribution of H⋯O and H⋯Cl inter-actions (32.2 and 21.7%, respectively). Energy framework calculations confirm the major contribution of electrostatic inter-actions ( E elec ) to the total energy ( E tot ). A comparison with the structure of S -TCMZ is also presented., (© Toro et al. 2022.)

The title heterocyclic compound, C 20 H 27 N, has been prepared in good yield (72%) via a BiCl 3 -catalyzed cationic Povarov reaction between N -propargyl-4-methyl-aniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of mol-ecules connected by C-H⋯π contacts to produce chains, which pack in a sandwich-herringbone fashion along the b -axis direction. Hirshfeld surface analysis indicates that H⋯H inter-actions dominate by contributing 79.1% to the total surface. Energy frameworks and DFT calculations indicate a major contribution of dispersive forces to the total inter-action energy., (© Acelas et al. 2021.)

Introduction: Intra-operative electron beam radiotherapy (IOERT) is an alternative to dose escalation for the treatment of central nervous system tumors. The objective of this study was to describe the feasibility and long-term outcomes of IOERT in the treatment of primary and recurrent gliomas., Materials and Methods: From January 1992 through December 2002, all patients treated with IOERT at the Hospital San Francisco de Asis, Madrid/Spain were retrospectively reviewed. The selection criteria included patients with superficial tumors, KPS >70 % and lesions <6 cm. Irradiation was administered in one section. The prescribed dose considered the amount of post-resection residual tumor, previous radiotherapy and the tolerance level of brain structures exposed to IOERT., Results: There were 17 patients (53 %) with newly diagnosed malignant brain gliomas and 15 patients with recurrent tumors. The delivered dose varied from 8 to 20 Gy (median 12.5 Gy) for primary and from 8 to 16 Gy (median 10 Gy) for recurrent tumors. The median overall survival for the entire cohort was 13 months (14 and 10.4 months for the primary and recurrent, respectively). Three patients presented with radionecrosis, one patient with osteomyelitis at the craniotomy bone flap, one with intracerebral hemorrhage, and another patient experienced a pulmonary embolism., Conclusions: IOERT is a feasible technique and can be viewed as a tool in the treatment of newly diagnosed or recurrent brain gliomas.