Information card for entry 8107066

Structure parameters

• Formula: C17 H13 F3 N2 O2
• Calculated formula: C17 H13 F3 N2 O2
• Title of publication: Crystal structure of 2-amino-4-(3-trifluoromethylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C17H13F3N2O2
• Authors of publication: Bu, Xian-Zhong; Shi, Juan-Juan; Gao, Ke; Long, Tao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 969 - 970
• a: 8.2615 ± 0.0007 Å
• b: 8.7262 ± 0.0007 Å
• c: 11.6521 ± 0.0009 Å
• α: 105.872 ± 0.007°
• β: 104.107 ± 0.007°
• γ: 95.738 ± 0.007°
• Cell volume: 771.02 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No