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4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

ABSTRACT: In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56?(12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H?O, N-H?Cl, O-H?Cl and O-H?O hydrogen bonds and by ?-? stacking inter-actions, with centroid-centroid distances of 3.7580?(14) and 3.7794?(14)?Å.

SUBMITTER: Yang LF

PROVIDER: S-EPMC3414298 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

Yang Luan-Fang LF Hou Hong-Bo HB Liu Yi-Ming YM

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56 (12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H⋯O, N-H⋯Cl, O-H⋯Cl and O-H⋯O hydrogen bonds and by π-π stacking inter-actions, with centroid-centroid distances of 3.7580 (14) and 3.7794 (14) Å. ...[more]

PMID: 22904831

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