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2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate
In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = −0.108 (1) Å] and the cyclohexene ring is puckered [puckering parameters Q (T) = 0.4596 (17) Å, θ = 55.9 (2)° and ϕ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the b...
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/PMC3379514/ https://www.ncbi.nlm.nih.gov/pubmed/22719712 http://dx.doi.org/10.1107/S1600536812024142 |
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author | Mohamed, Shaaban K. Akkurt, Mehmet Tahir, Muhammad N. Abdelhamid, Antar A. Albayati, Mustafa R. |
author_facet | Mohamed, Shaaban K. Akkurt, Mehmet Tahir, Muhammad N. Abdelhamid, Antar A. Albayati, Mustafa R. |
author_sort | Mohamed, Shaaban K. |
collection | PubMed |
description | In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = −0.108 (1) Å] and the cyclohexene ring is puckered [puckering parameters Q (T) = 0.4596 (17) Å, θ = 55.9 (2)° and ϕ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35 (7)°] and is almost coplanar with the mean plane of the cyclohexene ring [dihedral angle = 8.64 (7)°]. In the crystal, inversion-related main molecules are linked into dimers by pairs of N—H⋯N hydrogen bonds, generating an R (2) (2)(12) graph-set motif. These dimers are further connected by N—H⋯O and C—H⋯N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the molecules within the layers interact with each other via C—H⋯π interactions. |
format | Online Article Text |
id | pubmed-3379514 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33795142012-06-20 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate Mohamed, Shaaban K. Akkurt, Mehmet Tahir, Muhammad N. Abdelhamid, Antar A. Albayati, Mustafa R. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = −0.108 (1) Å] and the cyclohexene ring is puckered [puckering parameters Q (T) = 0.4596 (17) Å, θ = 55.9 (2)° and ϕ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35 (7)°] and is almost coplanar with the mean plane of the cyclohexene ring [dihedral angle = 8.64 (7)°]. In the crystal, inversion-related main molecules are linked into dimers by pairs of N—H⋯N hydrogen bonds, generating an R (2) (2)(12) graph-set motif. These dimers are further connected by N—H⋯O and C—H⋯N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the molecules within the layers interact with each other via C—H⋯π interactions. International Union of Crystallography 2012-05-31 /pmc/articles/PMC3379514/ /pubmed/22719712 http://dx.doi.org/10.1107/S1600536812024142 Text en © Mohamed 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 Mohamed, Shaaban K. Akkurt, Mehmet Tahir, Muhammad N. Abdelhamid, Antar A. Albayati, Mustafa R. 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate |
title | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate |
title_full | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate |
title_fullStr | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate |
title_full_unstemmed | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate |
title_short | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile propan-2-one monosolvate |
title_sort | 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile propan-2-one monosolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379514/ https://www.ncbi.nlm.nih.gov/pubmed/22719712 http://dx.doi.org/10.1107/S1600536812024142 |
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