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5-Ethyl-4-phenyl-1H-pyrazol-3(2H)-one.

作者信息

Loh Wan-Sin, Fun Hoong-Kun, Ragavan R Venkat, Vijayakumar V, Venkatesh M

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jan 15;67(Pt 2):o403-4. doi: 10.1107/S1600536811001589.

DOI:10.1107/S1600536811001589
PMID:21523076
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3051742/
Abstract

The asymmetric unit of the title compound, C(11)H(12)N(2)O, consists of two crystallographically independent mol-ecules (A and B) with similar geometries. Both mol-ecules exist in a keto form, the C=O bond length being 1.286 (2) Å in A and 1.283 (2) Å in B. The dihedral angles between the pyrazole ring and the attached phenyl ring are 43.28 (12) and 46.88 (11)°, respectively, for A and B. The ethyl unit in mol-ecule B is disordered over two positions with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, each of the independent mol-ecules forms a centrosymmetric dimer with an R(2) (2)(8) ring motif through a pair of N-H⋯O hydrogen bonds. These dimers are further connected into a three-dimensional network by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds. Inter-molecular C-H⋯π inter-actions are also present.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/567e/3051742/4f2f49f1df86/e-67-0o403-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/567e/3051742/3a74fd62d265/e-67-0o403-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/567e/3051742/4f2f49f1df86/e-67-0o403-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/567e/3051742/3a74fd62d265/e-67-0o403-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/567e/3051742/4f2f49f1df86/e-67-0o403-fig2.jpg

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