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

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?? inter-actions are also present.

SUBMITTER: Loh WS

PROVIDER: S-EPMC3051742 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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

Loh Wan-Sin WS Fun Hoong-Kun HK Ragavan R Venkat RV Vijayakumar V V Venkatesh M M

Acta crystallographica. Section E, Structure reports online 20110115 Pt 2

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):0.49 ...[more]

PMID: 21523076

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