Information card for entry 8106449

Structure parameters

• Formula: C16 H11 Br N2 O3
• Calculated formula: C16 H11 Br N2 O3
• SMILES: c1(=O)c2c(cc(C)o1)OC(=C(C2c1ccc(cc1)Br)C#N)N
• Title of publication: Crystal structure of 2-amino-4-(4-bromo-phenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H11BrN2O3
• Authors of publication: Yu, Xue-Jun; Zhao, Lin-Ping; Ma, Long-Ji; Gong, Hua-Fen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 109 - 110
• a: 21.504 ± 0.003 Å
• b: 8.2788 ± 0.001 Å
• c: 18.17 ± 0.003 Å
• α: 90°
• β: 110.511 ± 0.005°
• γ: 90°
• Cell volume: 3029.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No