Information card for entry 8107103

Structure parameters

• Formula: C2.35 H1.88 F0.71 N0.24 O0.24
• Calculated formula: C2.35294 H1.88235 F0.705882 N0.235294 O0.235294
• Title of publication: Crystal structure of 2-amino-4-(3,5-ditrifluoromethylphenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C20H16F6N2O2
• Authors of publication: Liu, Zhi-Jun; li, Yan; Lu, Shi-Qing; Xu, Yan-Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1075 - 1076
• a: 8.6192 ± 0.0006 Å
• b: 10.0012 ± 0.0011 Å
• c: 12.8047 ± 0.0008 Å
• α: 110.699 ± 0.008°
• β: 95.859 ± 0.006°
• γ: 99.141 ± 0.007°
• Cell volume: 1004.36 ± 0.16 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: 0.1245
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No