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2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
In the title compound, C(10)H(12)N(2)S, the thiophene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclohexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclohexene rings in both the major and minor oc...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470379/ https://www.ncbi.nlm.nih.gov/pubmed/23125792 http://dx.doi.org/10.1107/S160053681204010X |
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author | Khan, Ashraf Y. Fathima, Nikhath Kalashetti, Mallikarjun B. Begum, Noor Shahina Khazi, I. M. |
author_facet | Khan, Ashraf Y. Fathima, Nikhath Kalashetti, Mallikarjun B. Begum, Noor Shahina Khazi, I. M. |
author_sort | Khan, Ashraf Y. |
collection | PubMed |
description | In the title compound, C(10)H(12)N(2)S, the thiophene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclohexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclohexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N—H⋯N interaction. One of these results in centrosymmetric head-to-head dimers corresponding to an R (2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six molecules. |
format | Online Article Text |
id | pubmed-3470379 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-34703792012-11-02 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile Khan, Ashraf Y. Fathima, Nikhath Kalashetti, Mallikarjun B. Begum, Noor Shahina Khazi, I. M. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(10)H(12)N(2)S, the thiophene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclohexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclohexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N—H⋯N interaction. One of these results in centrosymmetric head-to-head dimers corresponding to an R (2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six molecules. International Union of Crystallography 2012-09-26 /pmc/articles/PMC3470379/ /pubmed/23125792 http://dx.doi.org/10.1107/S160053681204010X Text en © Khan et al. 2012 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 Khan, Ashraf Y. Fathima, Nikhath Kalashetti, Mallikarjun B. Begum, Noor Shahina Khazi, I. M. 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
title | 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
title_full | 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
title_fullStr | 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
title_full_unstemmed | 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
title_short | 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
title_sort | 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470379/ https://www.ncbi.nlm.nih.gov/pubmed/23125792 http://dx.doi.org/10.1107/S160053681204010X |
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