Information card for entry 2233905

Structure parameters

• Chemical name: Diethyl 2,6-dimethyl-4-(5-phenyl-1<i>H</i>-pyrazol-4-yl)- 1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C22 H25 N3 O4
• Calculated formula: C22 H25 N3 O4
• SMILES: O=C(OCC)C1=C(NC(=C(C1c1c([nH]nc1)c1ccccc1)C(=O)OCC)C)C
• Title of publication: Diethyl 2,6-dimethyl-4-(5-phenyl-1<i>H</i>-pyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Malladi, Shridhar; Shivananda, K. N.; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o892 - o893
• a: 9.77 ± 0.0004 Å
• b: 8.6431 ± 0.0004 Å
• c: 24.8878 ± 0.0009 Å
• α: 90°
• β: 105.646 ± 0.002°
• γ: 90°
• Cell volume: 2023.73 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.053
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes