3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate

The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol­ecules and a water mol­ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol­ecules, the cyclo­hexene rings adopt envelope conformations b...

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Autores principales: Mehdi, Sayed Hasan, Hashim, Rokiah, Ghalib, Raza Murad, Goh, Jia Hao, Fun, Hoong-Kun
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3008006/
https://www.ncbi.nlm.nih.gov/pubmed/21588741
http://dx.doi.org/10.1107/S1600536810033933
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author Mehdi, Sayed Hasan
Hashim, Rokiah
Ghalib, Raza Murad
Goh, Jia Hao
Fun, Hoong-Kun
author_facet Mehdi, Sayed Hasan
Hashim, Rokiah
Ghalib, Raza Murad
Goh, Jia Hao
Fun, Hoong-Kun
author_sort Mehdi, Sayed Hasan
collection PubMed
description The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol­ecules and a water mol­ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol­ecules, the cyclo­hexene rings adopt envelope conformations but superposition of the two molecules shows that the flap atoms point in opposite directions. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds inter­connect adjacent mol­ecules into a three-dimensional network. Weak inter­molecular π–π aromatic stacking inter­actions [centroid–centroid distances = 3.4985 (9) and 3.6630 (9) Å] are also observed.
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spelling pubmed-30080062010-12-30 3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate Mehdi, Sayed Hasan Hashim, Rokiah Ghalib, Raza Murad Goh, Jia Hao Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol­ecules and a water mol­ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol­ecules, the cyclo­hexene rings adopt envelope conformations but superposition of the two molecules shows that the flap atoms point in opposite directions. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds inter­connect adjacent mol­ecules into a three-dimensional network. Weak inter­molecular π–π aromatic stacking inter­actions [centroid–centroid distances = 3.4985 (9) and 3.6630 (9) Å] are also observed. International Union of Crystallography 2010-08-28 /pmc/articles/PMC3008006/ /pubmed/21588741 http://dx.doi.org/10.1107/S1600536810033933 Text en © Mehdi et al. 2010 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
Mehdi, Sayed Hasan
Hashim, Rokiah
Ghalib, Raza Murad
Goh, Jia Hao
Fun, Hoong-Kun
3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
title 3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
title_full 3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
title_fullStr 3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
title_full_unstemmed 3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
title_short 3-(2-Amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
title_sort 3-(2-amino-5-nitro­anilino)-5,5-dimethyl­cyclo­hex-2-en-1-one 0.25-hydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3008006/
https://www.ncbi.nlm.nih.gov/pubmed/21588741
http://dx.doi.org/10.1107/S1600536810033933
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