Information card for entry 2231620

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)quinazolin-4(3<i>H</i>)-one
• Formula: C14 H9 Cl N2 O
• Calculated formula: C14 H9 Cl N2 O
• SMILES: Clc1ccc(cc1)n1cnc2ccccc2c1=O
• Title of publication: 3-(4-Chlorophenyl)quinazolin-4(3<i>H</i>)-one
• Authors of publication: Priya, M. Gnana Ruba; Srinivasan, T.; Girija, K.; Chandran, N. Ravi; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2310
• a: 16.9531 ± 0.0008 Å
• b: 3.929 ± 0.0003 Å
• c: 17.274 ± 0.0008 Å
• α: 90°
• β: 91.626 ± 0.003°
• γ: 90°
• Cell volume: 1150.14 ± 0.12 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: 0.0763
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes