Information card for entry 2221166

Structure parameters

• Chemical name: 2-(4-Fluoroanilino)-3-(2-hydroxyethyl)quinazolin-4(3<i>H</i>)-one
• Formula: C16 H14 F N3 O2
• Calculated formula: C16 H14 F N3 O2
• SMILES: c1(ccc(cc1)Nc1n(c(=O)c2c(cccc2)n1)CCO)F
• Title of publication: 2-(4-Fluoroanilino)-3-(2-hydroxyethyl)quinazolin-4(3<i>H</i>)-one
• Authors of publication: Zhang, Qian; Jiao, Yuan-Hong; Liu, Bin; Chen, Xue-Mei; Ruan, Min; Xu, Ling-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o638
• a: 8.5737 ± 0.0008 Å
• b: 10.8268 ± 0.001 Å
• c: 15.249 ± 0.0013 Å
• α: 90°
• β: 104.407 ± 0.001°
• γ: 90°
• Cell volume: 1371 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes