Information card for entry 2236906

Structure parameters

• Chemical name: Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C23 H27 N3 O4
• Calculated formula: C23 H27 N3 O4
• SMILES: O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1c1cn[nH]c1c1ccc(C)cc1)C)C
• Title of publication: Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Islor, Arun M.; Malladi, Shridhar; Telkar, Sandeep; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3269 - o3270
• a: 8.5905 ± 0.0002 Å
• b: 10.8253 ± 0.0003 Å
• c: 11.3702 ± 0.0003 Å
• α: 91.021 ± 0.001°
• β: 97.922 ± 0.001°
• γ: 93.445 ± 0.001°
• Cell volume: 1045.02 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes