Information card for entry 2232345

Structure parameters

• Chemical name: 3-(4-Bromophenyl)quinazolin-4(3<i>H</i>)-one
• Formula: C14 H9 Br N2 O
• Calculated formula: C14 H9 Br N2 O
• SMILES: c1cccc2c1ncn(c1ccc(cc1)Br)c2=O
• Title of publication: 3-(4-Bromophenyl)quinazolin-4(3<i>H</i>)-one
• Authors of publication: Srinivasan, T.; Suhitha, S.; Priya, M. Gnana Ruba; Girija, K.; Chandran, N. Ravi; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2928
• a: 16.961 ± 0.003 Å
• b: 3.953 ± 0.0008 Å
• c: 17.698 ± 0.003 Å
• α: 90°
• β: 93.168 ± 0.011°
• γ: 90°
• Cell volume: 1184.8 ± 0.4 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: 0.0797
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes