Information card for entry 8107690

Structure parameters

• Formula: C20 H18 Cl F4 N3 O
• Calculated formula: C20 H18 Cl F4 N3 O
• Title of publication: Crystal structure of 2-amino-4-(2-fluoro-3-(trifluoromethyl)phenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-3-ium chloride, C20H18ClF4N3O
• Authors of publication: Yu, Lu; Meng, Qing-Guo; Hou, Gui-Ge; Liu, Yong-Jun; Geng, Zi-Kai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 6
• Pages of publication: 1161 - 1163
• a: 12.5254 ± 0.0004 Å
• b: 12.6845 ± 0.0005 Å
• c: 24.149 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3836.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No