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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...

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Autores principales: Khan, Ashraf Y., Fathima, Nikhath, Kalashetti, Mallikarjun B., Begum, Noor Shahina, Khazi, I. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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