Information card for entry 8107138

Structure parameters

• Formula: C16 H10 F2 N2 O3
• Calculated formula: C16 H10 F2 N2 O3
• Title of publication: Crystal structure of 2-amino-7-methyl-4-(3,4-difluoro-phenyl)-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H10F2N2O3
• Authors of publication: Zheng, Dongjing; Yang, Yige; Li, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1179 - 1180
• a: 9.4647 ± 0.0007 Å
• b: 11.8726 ± 0.0007 Å
• c: 12.5732 ± 0.0008 Å
• α: 90°
• β: 92.262 ± 0.004°
• γ: 90°
• Cell volume: 1411.76 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No