Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate

The asymmetric unit of the title salt, C(17)H(21)N(4)S(+)·C(7)H(5)O(4) (−)·C(3)H(7)OH, consists of an olanzapinium cation, an independent 2,5-di­hydroxy­benzoate anion and a solvent isopropyl alcohol mol­ecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ri...

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Detalles Bibliográficos
Autores principales: Natchimuthu, V., Sharmila, N., Ravi, S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7336797/
https://www.ncbi.nlm.nih.gov/pubmed/32695474
http://dx.doi.org/10.1107/S205698902000818X
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author Natchimuthu, V.
Sharmila, N.
Ravi, S.
author_facet Natchimuthu, V.
Sharmila, N.
Ravi, S.
author_sort Natchimuthu, V.
collection PubMed
description The asymmetric unit of the title salt, C(17)H(21)N(4)S(+)·C(7)H(5)O(4) (−)·C(3)H(7)OH, consists of an olanzapinium cation, an independent 2,5-di­hydroxy­benzoate anion and a solvent isopropyl alcohol mol­ecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ring displays a distorted chair conformation. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 52.58 (19)°. In the crystal, the anions and cations are connected by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network.
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spelling pubmed-73367972020-07-20 Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate Natchimuthu, V. Sharmila, N. Ravi, S. Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title salt, C(17)H(21)N(4)S(+)·C(7)H(5)O(4) (−)·C(3)H(7)OH, consists of an olanzapinium cation, an independent 2,5-di­hydroxy­benzoate anion and a solvent isopropyl alcohol mol­ecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ring displays a distorted chair conformation. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 52.58 (19)°. In the crystal, the anions and cations are connected by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network. International Union of Crystallography 2020-06-30 /pmc/articles/PMC7336797/ /pubmed/32695474 http://dx.doi.org/10.1107/S205698902000818X Text en © Natchimuthu et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Natchimuthu, V.
Sharmila, N.
Ravi, S.
Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
title Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
title_full Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
title_fullStr Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
title_short Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
title_sort crystal structure and hirshfeld surface analysis of 1-methyl-4-(2-methyl-10h-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di­hydroxy­benzoate propan-2-ol monosolvate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7336797/
https://www.ncbi.nlm.nih.gov/pubmed/32695474
http://dx.doi.org/10.1107/S205698902000818X
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AT sharmilan crystalstructureandhirshfeldsurfaceanalysisof1methyl42methyl10hbenzobthieno23e14diazepin4ylpiperazin1ium25dihydroxybenzoatepropan2olmonosolvate
AT ravis crystalstructureandhirshfeldsurfaceanalysisof1methyl42methyl10hbenzobthieno23e14diazepin4ylpiperazin1ium25dihydroxybenzoatepropan2olmonosolvate

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