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1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate.

ABSTRACT: In the title hydrated mol-ecular salt, C(11)H(14)N(3)O(+)·Br(-)·H(2)O, the Br(-) anion is split and appears as two independent half-occupied Br(-) anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014?Å) is 62.43?(7)°. In the crystal, the components are connected via O-H?Br and N-H?O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001].

SUBMITTER: Yang YY

PROVIDER: S-EPMC3379513 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate.

Yang Yan-Yun YY Xu Liang L Kang Ting-Guo TG Chen Ting T Wu Ping P

Acta crystallographica. Section E, Structure reports online 20120531 Pt 6

In the title hydrated mol-ecular salt, C(11)H(14)N(3)O(+)·Br(-)·H(2)O, the Br(-) anion is split and appears as two independent half-occupied Br(-) anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014 Å) is 62.43 (7)°. In the crystal, the components are connected via O-H⋯Br and N-H⋯O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001]. ...[more]

PMID: 22719711

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