Information card for entry 2210867

Structure parameters

• Common name: 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5- dicarboxylic acid 3-benzyl ester 5-tert-butyl ester
• Chemical name: 3-Benzyl 5-tert-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C26 H28 N2 O6
• Calculated formula: C26 H28 N2 O6
• SMILES: O=C(OC(C)(C)C)C1=C(NC(=C(C1c1cc(N(=O)=O)ccc1)C(=O)OCc1ccccc1)C)C
• Title of publication: 3-Benzyl 5-<i>tert</i>-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Sun, Feng-Xia; Yu, Yi-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5125 - o5126
• a: 24.359 ± 0.002 Å
• b: 9.2553 ± 0.0008 Å
• c: 10.9579 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2470.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes