Information card for entry 2225283

Structure parameters

• Chemical name: 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate
• Formula: C17 H20 Br N O3
• Calculated formula: C17 H20 Br N O3
• SMILES: Brc1ccc(C2C(=C(NC(=C2C(=O)C)C)C)C(=O)C)cc1.O
• Title of publication: 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate
• Authors of publication: Reddy, Palakshi B.; Vijayakumar, V.; Sarveswari, S.; Narasimhamurthy, T.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o658 - o659
• a: 13.5236 ± 0.0003 Å
• b: 10.3866 ± 0.0002 Å
• c: 15.0939 ± 0.0003 Å
• α: 90°
• β: 102.112 ± 0.001°
• γ: 90°
• Cell volume: 2072.96 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes