Information card for entry 8107628

Structure parameters

• Formula: C20 H18 Cl F4 N3 O
• Calculated formula: C20 H18 Cl F4 N3 O
• SMILES: C12=C(CCc3ccc(cc13)OC)C(c1c(cc(cc1)C(F)(F)F)F)NC(=[NH+]2)N.[Cl-]
• Title of publication: Crystal structure of 2-amino-4-(2-fluoro-4-(trifluoromethyl)phenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-3-ium chloride, C20H18ClF4N3O
• Authors of publication: Li, Wen-Xuan; Meng, Qing-Guo; Hou, Gui-Ge; Liu, Yong-Jun; Zhang, Meng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 1021 - 1023
• a: 9.6123 ± 0.0007 Å
• b: 11.8692 ± 0.0007 Å
• c: 16.951 ± 0.0012 Å
• α: 90°
• β: 104.798 ± 0.007°
• γ: 90°
• Cell volume: 1869.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No