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2-Amino-4-(2-chloro-phen-yl)-7,7-di-methyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile hemihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol-ecules and one solvent water mol-ecule. In each organic mol-ecule, the cyclo-hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113?(3)?Å in one mol-ecule and 0.089?(3)?Å in the other mol-ecule] and is approximately perpendicular to the chloro-phenyl ring [dihedral angle = 86.43?(15)° in one mol-ecule and 89.73?(15)° in the other mol-ecule]. Inter-molecular N-H?N, N-H?O, O-H?O and O-H?Cl hydrogen bonding is present in the crystal.

SUBMITTER: Hu XL

PROVIDER: S-EPMC3297884 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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2-Amino-4-(2-chloro-phen-yl)-7,7-di-methyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile hemihydrate.

Hu Xiao-Lei XL Wang Zhong-Xia ZX Wang Fang-Ming FM Han Guang-Fan GF

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol-ecules and one solvent water mol-ecule. In each organic mol-ecule, the cyclo-hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one mol-ecule and 0.089 (3) Å in the other mol-ecule] and is approximately perpendicular to the chloro-phenyl ring [dihedral angle = 86.43 (15)° in ...[more]

PMID: 22412687

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