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4-[(E)-(4-Hy-droxy-2-oxo-2H-chromen-3-yl)methyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one monohydrate.

ABSTRACT: In the title compound, C(21)H(17)N(3)O(4)·H(2)O, the coumarin ring system is almost planar (r.m.s. deviation = 0.002?Å) and makes dihedral angles of 1.50?(7) and 57.75?(7)° with the pyrazole and phenyl rings, respectively. The dihedral angle between the pyrazole and phenyl rings is 56.60?(9)°. The pyrazole ring adopts a twisted comformation. The mol-ecular conformation is stabilized by intra-molecular N-H?O and C-H?O hydrogen bonds, both of which form S(6) ring motifs. In the crystal, each water mol-ecule is linked to its adjacent organic mol-ecule via pairs of O-H?O hydrogen bonds. The packing is further consolidated by pairs of inter-molecular C-H?O hydrogen bonds, which link the mol-ecules into dimers; the dimers are stacked along the b axis.

SUBMITTER: Asad M 

PROVIDER: S-EPMC2983131 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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4-[(E)-(4-Hy-droxy-2-oxo-2H-chromen-3-yl)methyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one monohydrate.

Asad Mohammad M   Oo Chuan-Wei CW   Osman Hasnah H   Quah Ching Kheng CK   Fun Hoong-Kun HK  

Acta crystallographica. Section E, Structure reports online 20100904 Pt 10

In the title compound, C(21)H(17)N(3)O(4)·H(2)O, the coumarin ring system is almost planar (r.m.s. deviation = 0.002 Å) and makes dihedral angles of 1.50 (7) and 57.75 (7)° with the pyrazole and phenyl rings, respectively. The dihedral angle between the pyrazole and phenyl rings is 56.60 (9)°. The pyrazole ring adopts a twisted comformation. The mol-ecular conformation is stabilized by intra-molecular N-H⋯O and C-H⋯O hydrogen bonds, both of which form S(6) ring motifs. In the crystal, each water  ...[more]

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