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1-[5-Acetyl-4-(4-bromo-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridin-3-yl]ethanone monohydrate.

ABSTRACT: The 1,4-dihydro-pyridine ring in the title hydrate, C(17)H(18)BrNO(2)·H(2)O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19?(16)°]. In the crystal packing, supra-molecular arrays mediated by N-H?O(water) and O(water)-H?O(carbon-yl) hydrogen bonding are formed in the bc plane. A highly disordered solvent mol-ecule is present within a mol-ecular cavity defined by the organic and water mol-ecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, mol-ecular weight and density are given without taking into account the contribution of the solvent mol-ecule.

SUBMITTER: Reddy PB 

PROVIDER: S-EPMC2983612 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

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1-[5-Acetyl-4-(4-bromo-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridin-3-yl]ethanone monohydrate.

Reddy Palakshi B PB   Vijayakumar V V   Sarveswari S S   Narasimhamurthy T T   Tiekink Edward R T ER  

Acta crystallographica. Section E, Structure reports online 20100220 Pt 3

The 1,4-dihydro-pyridine ring in the title hydrate, C(17)H(18)BrNO(2)·H(2)O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supra-molecular arrays mediated by N-H⋯O(water) and O(water)-H⋯O(carbon-yl) hydrogen bonding are formed in the bc plane. A highly disordered solvent mol-ecule is present within a mol-ecular cavity defined by the organic and water mol-ecules. Its contribution to the elec  ...[more]

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