Information card for entry 2230743

Structure parameters

• Chemical name: Diethyl 4-[5-(biphenyl-4-yl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl- 1,4-dihydropyridine-3,5-dicarboxylate ethanol monosolvate
• Formula: C30 H35 N3 O5
• Calculated formula: C30 H35 N3 O5
• SMILES: O=C(OCC)C1=C(NC(=C(C1c1c([nH]nc1)c1ccc(c2ccccc2)cc1)C(=O)OCC)C)C.OCC
• Title of publication: Diethyl 4-[5-(biphenyl-4-yl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate ethanol monosolvate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Vijesh, A. M.; Isloor, Arun M.; Arulmoli, T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1768 - o1769
• a: 34.884 ± 0.002 Å
• b: 10.2322 ± 0.0007 Å
• c: 7.8449 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2800.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes