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4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate
The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent molecules (A and B) with slightly different conformations, and one ethanol molecule of crystallization. Intramolecular C—H⋯O and O—H⋯O hydrogen bonds generate six- and eight-...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2008
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2967978/ https://www.ncbi.nlm.nih.gov/pubmed/21581706 http://dx.doi.org/10.1107/S1600536808039081 |
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author | Fun, Hoong-Kun Kia, Reza Girish, K. S. Kalluraya, B. |
author_facet | Fun, Hoong-Kun Kia, Reza Girish, K. S. Kalluraya, B. |
author_sort | Fun, Hoong-Kun |
collection | PubMed |
description | The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent molecules (A and B) with slightly different conformations, and one ethanol molecule of crystallization. Intramolecular C—H⋯O and O—H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In molecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in molecule A, and 80.81 (8) and 79.38 (8)° in molecule B. In the crystal structure, molecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by intermolecular O—H⋯N, N—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds, weak C—H⋯π and π–π [centroid–centroid = 3.5496 (1) Å] interactions. |
format | Text |
id | pubmed-2967978 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2008 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29679782010-12-30 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate Fun, Hoong-Kun Kia, Reza Girish, K. S. Kalluraya, B. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent molecules (A and B) with slightly different conformations, and one ethanol molecule of crystallization. Intramolecular C—H⋯O and O—H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In molecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in molecule A, and 80.81 (8) and 79.38 (8)° in molecule B. In the crystal structure, molecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by intermolecular O—H⋯N, N—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds, weak C—H⋯π and π–π [centroid–centroid = 3.5496 (1) Å] interactions. International Union of Crystallography 2008-12-10 /pmc/articles/PMC2967978/ /pubmed/21581706 http://dx.doi.org/10.1107/S1600536808039081 Text en © Fun et al. 2009 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 Fun, Hoong-Kun Kia, Reza Girish, K. S. Kalluraya, B. 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate |
title | 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate |
title_full | 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate |
title_fullStr | 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate |
title_full_unstemmed | 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate |
title_short | 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate |
title_sort | 4-[(5-hydroxy-3-methyl-1-phenyl-1h-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1h-pyrazol-3(2h)-one ethanol hemisolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2967978/ https://www.ncbi.nlm.nih.gov/pubmed/21581706 http://dx.doi.org/10.1107/S1600536808039081 |
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