Information card for entry 2219937

Structure parameters

• Chemical name: 3-(2-Aminoethyl)-2-(4-fluoroanilino)quinazolin-4(3<i>H</i>)-one
• Formula: C16 H15 F N4 O
• Calculated formula: C16 H15 F N4 O
• SMILES: c1(ccc(cc1)Nc1nc2ccccc2c(=O)n1CCN)F
• Title of publication: 3-(2-Aminoethyl)-2-(4-fluoroanilino)quinazolin-4(3<i>H</i>)-one
• Authors of publication: Yang, Xu-Hong; Wu, Ming-Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2240
• a: 8.2836 ± 0.0008 Å
• b: 9.3103 ± 0.001 Å
• c: 9.4952 ± 0.001 Å
• α: 89.36 ± 0.01°
• β: 80.537 ± 0.01°
• γ: 77.163 ± 0.01°
• Cell volume: 704.03 ± 0.13 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes