Information card for entry 2220153

Structure parameters

• Chemical name: 2-(4-Chloroanilino)-3-(2-hydroxyethyl)quinazolin-4(3<i>H</i>)-one
• Formula: C16 H14 Cl N3 O2
• Calculated formula: C16 H14 Cl N3 O2
• SMILES: c1cc(ccc1Nc1n(c(=O)c2c(cccc2)n1)CCO)Cl
• Title of publication: 2-(4-Chloroanilino)-3-(2-hydroxyethyl)quinazolin-4(3<i>H</i>)-one
• Authors of publication: Wang, Hong-Ling; Yang, Xu-Hong; Wu, Ming-Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2325
• a: 9.0707 ± 0.0018 Å
• b: 11.345 ± 0.002 Å
• c: 14.143 ± 0.003 Å
• α: 90°
• β: 96.98 ± 0.03°
• γ: 90°
• Cell volume: 1444.6 ± 0.5 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: 0.0464
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes