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2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile

Three independent mol­ecules comprise the asymmetric unit of the title compound, C(23)H(20)ClF(3)N(4)S. The conformations of the mol­ecules are similar with the chloro­benzene and CF(3)-benzene rings almost perpendicular to, and almost co-planar with, the pyrimidinyl ring [range of dihedral angles =...

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Autores principales: El-Emam, Ali A., Al-Deeb, Omar A., El-Brollosy, Nasser R., Ng, Seik Weng, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393324/
https://www.ncbi.nlm.nih.gov/pubmed/22807881
http://dx.doi.org/10.1107/S1600536812025895
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author El-Emam, Ali A.
Al-Deeb, Omar A.
El-Brollosy, Nasser R.
Ng, Seik Weng
Tiekink, Edward R. T.
author_facet El-Emam, Ali A.
Al-Deeb, Omar A.
El-Brollosy, Nasser R.
Ng, Seik Weng
Tiekink, Edward R. T.
author_sort El-Emam, Ali A.
collection PubMed
description Three independent mol­ecules comprise the asymmetric unit of the title compound, C(23)H(20)ClF(3)N(4)S. The conformations of the mol­ecules are similar with the chloro­benzene and CF(3)-benzene rings almost perpendicular to, and almost co-planar with, the pyrimidinyl ring [range of dihedral angles = 80.36 (13)–88.07 (14) and 11.89 (14)–23.30 (14)°, respectively]; the benzene rings are roughly orthogonal to each other [64.81 (16)–72.16 (15)°]. In the crystal, two of the independent mol­ecules associate via weak N—H⋯N(cyano) hydrogen bonds and 12-membered {⋯HNC(3)N}(2) synthons; the third independent mol­ecule self-associates similarly but about a centre of inversion. The sample studied was found to be a non-merohedral twin and the minor twin component refined to 47.16 (7)%.
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spelling pubmed-33933242012-07-17 2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile El-Emam, Ali A. Al-Deeb, Omar A. El-Brollosy, Nasser R. Ng, Seik Weng Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers Three independent mol­ecules comprise the asymmetric unit of the title compound, C(23)H(20)ClF(3)N(4)S. The conformations of the mol­ecules are similar with the chloro­benzene and CF(3)-benzene rings almost perpendicular to, and almost co-planar with, the pyrimidinyl ring [range of dihedral angles = 80.36 (13)–88.07 (14) and 11.89 (14)–23.30 (14)°, respectively]; the benzene rings are roughly orthogonal to each other [64.81 (16)–72.16 (15)°]. In the crystal, two of the independent mol­ecules associate via weak N—H⋯N(cyano) hydrogen bonds and 12-membered {⋯HNC(3)N}(2) synthons; the third independent mol­ecule self-associates similarly but about a centre of inversion. The sample studied was found to be a non-merohedral twin and the minor twin component refined to 47.16 (7)%. International Union of Crystallography 2012-06-13 /pmc/articles/PMC3393324/ /pubmed/22807881 http://dx.doi.org/10.1107/S1600536812025895 Text en © El-Emam 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
El-Emam, Ali A.
Al-Deeb, Omar A.
El-Brollosy, Nasser R.
Ng, Seik Weng
Tiekink, Edward R. T.
2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
title 2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
title_full 2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
title_fullStr 2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
title_full_unstemmed 2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
title_short 2-[(4-Chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
title_sort 2-[(4-chloro­benz­yl)sulfanyl]-4-(2-methyl­prop­yl)-6-[3-(trifluoro­meth­yl)anilino]­pyrimidine-5-carbonitrile
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393324/
https://www.ncbi.nlm.nih.gov/pubmed/22807881
http://dx.doi.org/10.1107/S1600536812025895
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