Information card for entry 8106227

Structure parameters

• Formula: C16 H10 Br2 N2 O4
• Calculated formula: C16 H10 Br2 N2 O4
• SMILES: Brc1c(O)c(Br)cc(c1)C1C(=C(Oc2c1c(=O)oc(C)c2)N)C#N
• Title of publication: Crystal structure of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-7-methyl-5-oxo-2H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H10Br2N2O4
• Authors of publication: Li, Jing; Gou, Wei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 597 - 598
• a: 12.885 ± 0.009 Å
• b: 8.781 ± 0.006 Å
• c: 15.692 ± 0.011 Å
• α: 90°
• β: 112.258 ± 0.013°
• γ: 90°
• Cell volume: 1643 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No