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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-...

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Detalles Bibliográficos
Autores principales: Fun, Hoong-Kun, Kia, Reza, Girish, K. S., Kalluraya, B.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
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.
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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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