Information card for entry 1503132

Structure parameters

• Formula: C28 H30 Cl2 N2 O5
• Calculated formula: C28 H30 Cl2 N2 O5
• SMILES: c1cc(ccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=N)N(C(=C1C(=O)OCC)C(=O)OCC)c1ccc(cc1)Cl)Cl.c1cc(ccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=N)N(C(=C1C(=O)OCC)C(=O)OCC)c1ccc(cc1)Cl)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: 10.8157 ± 0.0015 Å
• b: 12.2522 ± 0.0017 Å
• c: 12.6256 ± 0.0017 Å
• α: 101.082 ± 0.002°
• β: 110.327 ± 0.002°
• γ: 109.908 ± 0.002°
• Cell volume: 1380.6 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No