Information card for entry 1503133

Structure parameters

• Formula: C23 H22 Cl N3 O5
• Calculated formula: C23 H22 Cl N3 O5
• SMILES: NC1=C(C(c2ccc(cc2)Cl)C(=C(C(=O)OC)N1c1ccc(C)cc1)C(=O)OC)C(=O)N
• 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: 11.156 ± 0.008 Å
• b: 26.984 ± 0.018 Å
• c: 11.394 ± 0.008 Å
• α: 90°
• β: 110.121 ± 0.009°
• γ: 90°
• Cell volume: 3221 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1372
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No