Information card for entry 2234687

Structure parameters

• Chemical name: Diethyl 4-[5-(4-chlorophenyl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4- dihydropyridine-3,5-dicarboxylate
• Formula: C22 H24 Cl N3 O4
• Calculated formula: C22 H24 Cl N3 O4
• SMILES: Clc1ccc(cc1)c1[nH]ncc1C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC
• Title of publication: Diethyl 4-[5-(4-chlorophenyl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Vijesh, A. M.; Isloor, Arun M.; Malladi, Shridhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1289 - o1290
• a: 8.521 ± 0.0005 Å
• b: 10.7809 ± 0.0006 Å
• c: 11.2707 ± 0.0007 Å
• α: 90.411 ± 0.001°
• β: 97.205 ± 0.001°
• γ: 94.21 ± 0.001°
• Cell volume: 1024.28 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes