Information card for entry 1503129

Structure parameters

• Formula: C27 H29 Br N2 O7
• Calculated formula: C27 H29 Br N2 O7
• SMILES: Brc1ccc(cc1)C1C(=C(N)N(C(=C1C(=O)OCC)C(=O)OCC)c1ccc(cc1)OC)C(=O)OCC
• 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: 10.8467 ± 0.0019 Å
• b: 16.631 ± 0.003 Å
• c: 17.796 ± 0.003 Å
• α: 112.348 ± 0.002°
• β: 97.654 ± 0.002°
• γ: 105.826 ± 0.002°
• Cell volume: 2753.5 ± 0.8 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: 0.1505
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No