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Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide

The title compounds, C(12)H(12)N(6)O(3)S·H(2)O, (I), and C(12)H(12)ClN(5)OS, (II), are 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol­ecules have a folded conformation, with the pyrimidine ring being inclined to the benzen...

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Autores principales: Subasri, S., Timiri, Ajay Kumar, Barji, Nayan Sinha, Jayaprakash, Venkatesan, Vijayan, Viswanathan, Velmurugan, Devadasan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971865/
https://www.ncbi.nlm.nih.gov/pubmed/27536406
http://dx.doi.org/10.1107/S2056989016011658
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author Subasri, S.
Timiri, Ajay Kumar
Barji, Nayan Sinha
Jayaprakash, Venkatesan
Vijayan, Viswanathan
Velmurugan, Devadasan
author_facet Subasri, S.
Timiri, Ajay Kumar
Barji, Nayan Sinha
Jayaprakash, Venkatesan
Vijayan, Viswanathan
Velmurugan, Devadasan
author_sort Subasri, S.
collection PubMed
description The title compounds, C(12)H(12)N(6)O(3)S·H(2)O, (I), and C(12)H(12)ClN(5)OS, (II), are 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol­ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both mol­ecules, there is an intra­molecular N—H⋯N hydrogen bond stabilizing the folded conformation. In (I), there is also a C—H⋯O intra­molecular short contact, and in (II) an intra­molecular N—H⋯Cl hydrogen bond is present. In the crystal of (I), mol­ecules are linked by a series of N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linked via an N—H⋯O(water) hydrogen bond, forming a three-dimensional network. In the crystal of (II), mol­ecules are linked by a series of N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds, forming slabs parallel to (001).
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spelling pubmed-49718652016-08-17 Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide Subasri, S. Timiri, Ajay Kumar Barji, Nayan Sinha Jayaprakash, Venkatesan Vijayan, Viswanathan Velmurugan, Devadasan Acta Crystallogr E Crystallogr Commun Research Communications The title compounds, C(12)H(12)N(6)O(3)S·H(2)O, (I), and C(12)H(12)ClN(5)OS, (II), are 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol­ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both mol­ecules, there is an intra­molecular N—H⋯N hydrogen bond stabilizing the folded conformation. In (I), there is also a C—H⋯O intra­molecular short contact, and in (II) an intra­molecular N—H⋯Cl hydrogen bond is present. In the crystal of (I), mol­ecules are linked by a series of N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linked via an N—H⋯O(water) hydrogen bond, forming a three-dimensional network. In the crystal of (II), mol­ecules are linked by a series of N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds, forming slabs parallel to (001). International Union of Crystallography 2016-07-22 /pmc/articles/PMC4971865/ /pubmed/27536406 http://dx.doi.org/10.1107/S2056989016011658 Text en © Subasri et al. 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Subasri, S.
Timiri, Ajay Kumar
Barji, Nayan Sinha
Jayaprakash, Venkatesan
Vijayan, Viswanathan
Velmurugan, Devadasan
Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
title Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
title_full Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
title_fullStr Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
title_full_unstemmed Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
title_short Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
title_sort crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-n-(3-nitro­phen­yl)acetamide monohydrate and n-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4971865/
https://www.ncbi.nlm.nih.gov/pubmed/27536406
http://dx.doi.org/10.1107/S2056989016011658
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