Information card for entry 2204552

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-one
• Formula: C16 H15 Br N2 O
• Calculated formula: C16 H15 Br N2 O
• SMILES: Brc1ccc(N2C(=O)c3c(NC2(C)C)cccc3)cc1
• Title of publication: 3-(4-Bromophenyl)-2,2-dimethyl-2,3-dihydroquinazolin-4(1<i>H</i>)-one
• Authors of publication: Daqing Shi; Zhengyi Li; Chunling Shi; Qiya Zhuang; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1992 - o1994
• a: 6.8865 ± 0.0006 Å
• b: 9.9508 ± 0.0006 Å
• c: 11.6702 ± 0.0008 Å
• α: 65.397 ± 0.004°
• β: 88.452 ± 0.006°
• γ: 86.194 ± 0.006°
• Cell volume: 725.51 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes