Information card for entry 2236328

Structure parameters

• Chemical name: 1-[5-Acetyl-2,6-dimethyl-4-(5-phenyl-1<i>H</i>-pyrazol-3-yl)-1,4-dihydropyridin-3-yl]ethanone monohydrate
• Formula: C20 H23 N3 O3
• Calculated formula: C20 H23 N3 O3
• SMILES: O=C(C1=C(NC(=C(C1c1c([nH]nc1)c1ccccc1)C(=O)C)C)C)C.O
• Title of publication: 1-[5-Acetyl-2,6-dimethyl-4-(5-phenyl-1<i>H</i>-pyrazol-3-yl)-1,4-dihydropyridin-3-yl]ethanone monohydrate
• Authors of publication: Islor, Arun M.; Malladi, Shridhar; Sundershan, S.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3156 - o3157
• a: 10.3516 ± 0.0002 Å
• b: 12.4352 ± 0.0003 Å
• c: 15.4101 ± 0.0003 Å
• α: 90°
• β: 112.798 ± 0.001°
• γ: 90°
• Cell volume: 1828.68 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes