Information card for entry 2237316

Structure parameters

• Chemical name: 5-Benzoyl-4-(4-fluorophenyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one
• Formula: C17 H13 F N2 O2
• Calculated formula: C17 H13 F N2 O2
• SMILES: O=C(C1=CNC(=O)NC1c1ccc(F)cc1)c1ccccc1
• Title of publication: 5-Benzoyl-4-(4-fluorophenyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Patil, D. R.; Deshmukh, Madhukar B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o196
• a: 12.7911 ± 0.0005 Å
• b: 8.1862 ± 0.0003 Å
• c: 13.7325 ± 0.0005 Å
• α: 90°
• β: 98.85 ± 0.004°
• γ: 90°
• Cell volume: 1420.82 ± 0.09 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: 0.0806
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes