Information card for entry 2220605

Structure parameters

• Chemical name: 2-(5-Bromo-2-hydroxyphenyl)-1,2-dihydroquinazolin-4(3<i>H</i>)-one
• Formula: C14 H11 Br N2 O2
• Calculated formula: C14 H11 Br N2 O2
• SMILES: N1c2ccccc2C(=O)NC1c1cc(Br)ccc1O
• Title of publication: 2-(5-Bromo-2-hydroxyphenyl)-1,2-dihydroquinazolin-4(3<i>H</i>)-one
• Authors of publication: M. Boghaei, Davar; Najafpour, Mohammad Mahdi; McKee, Vickie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o193
• a: 8.8392 ± 0.0005 Å
• b: 11.2252 ± 0.0007 Å
• c: 13.8817 ± 0.0008 Å
• α: 73.0392 ± 0.0009°
• β: 75.962 ± 0.0009°
• γ: 85.0936 ± 0.0009°
• Cell volume: 1277.95 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes