Information card for entry 2207943

Structure parameters

• Common name: 5-Ethoxycarbonyl-2,6-dimethyl-4- (m-nitrophenyl)-1,4-dihydro-pyridine-3-carboxylic acid anhydride ethyl acetate solvate
• Chemical name: 5-Ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-pyridine- 3-carboxylic anhydride ethyl acetate solvate
• Formula: C38 H42 N4 O13
• Calculated formula: C38 H42 N4 O13
• SMILES: O(CC)C(=O)C1=C(NC(=C([C@H]1c1cc(N(=O)=O)ccc1)C(=O)OC(=O)C1=C(NC(=C(C(=O)OCC)[C@@H]1c1cc(N(=O)=O)ccc1)C)C)C)C.O=C(OCC)C.O(CC)C(=O)C1=C(NC(=C([C@@H]1c1cc(N(=O)=O)ccc1)C(=O)OC(=O)C1=C(NC(=C(C(=O)OCC)[C@H]1c1cc(N(=O)=O)ccc1)C)C)C)C.O=C(OCC)C
• Title of publication: 5-Ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic anhydride ethyl acetate solvate
• Authors of publication: Sun, Feng-Xia; Yu, Yi-Feng; Guo, Xing-Na; Guo, Jun-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o83 - o84
• a: 10.896 ± 0.002 Å
• b: 12.017 ± 0.002 Å
• c: 16.162 ± 0.003 Å
• α: 99.59 ± 0.03°
• β: 106.29 ± 0.03°
• γ: 105.69 ± 0.03°
• Cell volume: 1887.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes