Information card for entry 8106896

Structure parameters

• Formula: C18 H15 F3 N2 O2
• Calculated formula: C18 H15 F3 N2 O2
• Title of publication: Crystal structure of 2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(3,4,5-trifluorophenyl)-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C18H15F3N2O2
• Authors of publication: Meng, Qinghua; Zhang, Shuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 427 - 428
• a: 9.5271 ± 0.0008 Å
• b: 17.2629 ± 0.0009 Å
• c: 10.556 ± 0.0009 Å
• α: 90°
• β: 113.526 ± 0.004°
• γ: 90°
• Cell volume: 1591.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No