Information card for entry 2210120

Structure parameters

• Chemical name: Dimethyl 4-(4-isopropylcarbonyloxyphenyl)-2,6-dimethyl- 1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C21 H25 N O6
• Calculated formula: C21 H25 N O6
• SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)OC(=O)C(C)C)C(=O)OC)C
• Title of publication: Dimethyl 4-(4-isopropylcarbonyloxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Narang, Gaurav; Bansal, Ranju; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4001 - o4003
• a: 8.4488 ± 0.0004 Å
• b: 10.5809 ± 0.0005 Å
• c: 11.552 ± 0.0006 Å
• α: 103.02 ± 0.001°
• β: 95.971 ± 0.001°
• γ: 95.506 ± 0.001°
• Cell volume: 993.07 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes