Information card for entry 1503126

Structure parameters

• Formula: C22.66667 H19.66667 Cl2 N3 O4.66667
• Calculated formula: C22 H17 Cl2 N3 O4
• SMILES: c1cc(ccc1C1C(=C(N(c2ccc(cc2)Cl)C(=C1C(=O)OC)C(=O)OC)N)C#N)Cl
• 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: 14.308 ± 0.002 Å
• b: 14.59 ± 0.002 Å
• c: 19.733 ± 0.003 Å
• α: 101.072 ± 0.002°
• β: 100.8 ± 0.002°
• γ: 110.784 ± 0.002°
• Cell volume: 3630.1 ± 0.9 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: 0.103
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1669
• 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: Yes
• Has Fobs: No