Information card for entry 2005070

Structure parameters

• Formula: C17 H15 Br N2 O
• Calculated formula: C17 H15 Br N2 O
• SMILES: BrCc1n(c(=O)c2c(n1)cccc2)c1ccccc1CC
• Title of publication: 2-Bromomethyl-3-(2-ethylphenyl)-4(3<i>H</i>)-quinazolinone
• Authors of publication: Barakat, S. E.-S.; Lindner, H. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1703 - 1705
• a: 15.89 ± 0.005 Å
• b: 13.093 ± 0.004 Å
• c: 7.828 ± 0.003 Å
• α: 75.48 ± 0.01°
• β: 78.25 ± 0.01°
• γ: 73.46 ± 0.01°
• Cell volume: 1495.9 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0497
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.1061
• Goodness-of-fit parameter for all reflections: 0.957
• Goodness-of-fit parameter for significantly intense reflections: 0.974
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No