Information card for entry 2235616

Structure parameters

• Chemical name: Dimethyl 4-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]- 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate dihydrate
• Formula: C27 H31 N3 O7
• Calculated formula: C27 H31 N3 O7
• SMILES: O=C(OC)C1=C(NC(=C(C1c1c(nn(c1)c1ccccc1)c1ccc(OC)cc1)C(=O)OC)C)C.O.O
• Title of publication: Dimethyl 4-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate dihydrate
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Garudachari, B.; Shivananda, Kammasandra Nanjunda; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2210 - o2211
• a: 14.1279 ± 0.0009 Å
• b: 11.6313 ± 0.0007 Å
• c: 15.378 ± 0.0009 Å
• α: 90°
• β: 93.358 ± 0.001°
• γ: 90°
• Cell volume: 2522.7 ± 0.3 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: 0.0601
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes