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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...

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Autores principales: Mohamed, Shaaban K., Akkurt, Mehmet, Tahir, Muhammad N., Abdelhamid, Antar A., Albayati, Mustafa R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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