Information card for entry 2234205

Structure parameters

• Chemical name: Dimethyl 2,6-dimethyl-4-(3-phenyl-1<i>H</i>-pyrazol-4-yl)- 1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C20 H21 N3 O4
• Calculated formula: C20 H21 N3 O4
• SMILES: O=C(OC)C1=C(NC(=C(C1c1c([nH]nc1)c1ccccc1)C(=O)OC)C)C
• Title of publication: Dimethyl 2,6-dimethyl-4-(3-phenyl-1<i>H</i>-pyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Malladi, Shridhar; Shivananda, Kammasandra Nanjunda; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o922 - o923
• a: 13.9632 ± 0.0006 Å
• b: 10.9908 ± 0.0005 Å
• c: 11.8465 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1818.04 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes