Information card for entry 1503125

Structure parameters

• Formula: C23 H20 Br N3 O4
• Calculated formula: C23 H20 Br N3 O4
• SMILES: Brc1ccc(cc1)C1C(=C(C(=O)OC)N(C(=C1C#N)N)c1ccc(cc1)C)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: 11.309 ± 0.002 Å
• b: 11.587 ± 0.002 Å
• c: 16.784 ± 0.004 Å
• α: 87.93 ± 0.003°
• β: 80.536 ± 0.003°
• γ: 86.22 ± 0.003°
• Cell volume: 2164 ± 0.7 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: 0.0843
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No