Information card for entry 8105947

Structure parameters

• Formula: C20 H13 F3 N4 O2
• Calculated formula: C20 H13 F3 N4 O2
• Title of publication: Crystal structure of 2-oxo-1-(pyrimidin-5-ylmethyl)-3-(3-(trifluoromethyl)phenyl)-1,2-dihydro-5l4-pyrido[1,2-a]pyrimidin-4-olate, C20H13F3N4O2
• Authors of publication: Yun-lian, Shi; Tao, Huang; Xu-Liang, Nie; Feng-Rong, Zhang; Da-Yong, Peng; Xu-Gen, Shi; Bao-Tong, Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1095 - 1097
• a: 11.3525 ± 0.001 Å
• b: 12.753 ± 0.0011 Å
• c: 13.1926 ± 0.0012 Å
• α: 83.894 ± 0.001°
• β: 69.314 ± 0.001°
• γ: 84.72 ± 0.001°
• Cell volume: 1773.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No