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(Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one
In the title compound, C(18)H(17)NO(3)S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3648241/ https://www.ncbi.nlm.nih.gov/pubmed/23723861 http://dx.doi.org/10.1107/S1600536813009598 |
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author | Selvakumar, R. Bakthadoss, M. Vijayakumar, S. Murugavel, S. |
author_facet | Selvakumar, R. Bakthadoss, M. Vijayakumar, S. Murugavel, S. |
author_sort | Selvakumar, R. |
collection | PubMed |
description | In the title compound, C(18)H(17)NO(3)S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related N—H⋯O and C—H⋯O hydrogen bonds, generating alternating R (2) (2)(8) and R (2) (2)(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via S⋯C [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C—H⋯π and π–π interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6) . |
format | Online Article Text |
id | pubmed-3648241 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36482412013-05-30 (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one Selvakumar, R. Bakthadoss, M. Vijayakumar, S. Murugavel, S. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(18)H(17)NO(3)S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related N—H⋯O and C—H⋯O hydrogen bonds, generating alternating R (2) (2)(8) and R (2) (2)(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via S⋯C [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C—H⋯π and π–π interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6) . International Union of Crystallography 2013-04-13 /pmc/articles/PMC3648241/ /pubmed/23723861 http://dx.doi.org/10.1107/S1600536813009598 Text en © Selvakumar et al. 2013 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Selvakumar, R. Bakthadoss, M. Vijayakumar, S. Murugavel, S. (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one |
title | (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one |
title_full | (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one |
title_fullStr | (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one |
title_full_unstemmed | (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one |
title_short | (Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one |
title_sort | (z)-3-(3,4-dimethoxybenzyl)-1,5-benzothiazepin-4(5h)-one |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3648241/ https://www.ncbi.nlm.nih.gov/pubmed/23723861 http://dx.doi.org/10.1107/S1600536813009598 |
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