Information card for entry 1503130

Structure parameters

• Formula: C28 H25 Cl N2 O6
• Calculated formula: C28 H25 Cl N2 O6
• SMILES: c12ccccc1cccc2N1C(=C(C(=O)OC)C(C(=C1N)C(=O)OCC)c1ccc(cc1)Cl)C(=O)OC
• Title of publication: Synthesis of polysubstituted dihydropyridines by four-component reactions of aromatic aldehydes, malononitrile, arylamines, and acetylenedicarboxylate.
• Authors of publication: Sun, Jing; Xia, Er-Yan; Wu, Qun; Yan, Chao-Guo
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3678 - 3681
• a: 10.3872 ± 0.0014 Å
• b: 11.3862 ± 0.0015 Å
• c: 11.9876 ± 0.0016 Å
• α: 69.288 ± 0.001°
• β: 72.049 ± 0.001°
• γ: 85.319 ± 0.002°
• Cell volume: 1261 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No