Information card for entry 2202017

Structure parameters

• Chemical name: 2,3-Dimethyl 5-isopropyl 1-ethoxymethyl-6-methyl-4-(3-nitrophenyl)-1,4- dihydropyridine-2,3,5-tricarboxylate
• Formula: C23 H28 N2 O9
• Calculated formula: C23 H28 N2 O9
• SMILES: O(CN1C(=C(C(C(=C1C)C(=O)OC(C)C)c1cc(N(=O)=O)ccc1)C(=O)OC)C(=O)OC)CC
• Title of publication: 2,3-Dimethyl 5-isopropyl 1-ethoxymethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-2,3,5-tricarboxylate
• Authors of publication: Vrabel, Victor; Oktavec, Drahomír; Marchalín, Štefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o306 - o307
• a: 9.291 ± 0.004 Å
• b: 9.589 ± 0.003 Å
• c: 27.175 ± 0.013 Å
• α: 90°
• β: 99.53 ± 0.03°
• γ: 90°
• Cell volume: 2387.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2424
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No