Information card for entry 2222948

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-5-oxo-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione
• Formula: C14 H13 Br N2 O S
• Calculated formula: C14 H13 Br N2 O S
• SMILES: Brc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1
• Title of publication: 4-(4-Bromophenyl)-5-oxo-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione
• Authors of publication: Xie, Min; Deng, Changquan; Zheng, Jie; Zhu, Yulin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1980
• a: 7.0395 ± 0.0011 Å
• b: 8.1859 ± 0.0013 Å
• c: 13.286 ± 0.002 Å
• α: 105.329 ± 0.002°
• β: 91.279 ± 0.002°
• γ: 103.854 ± 0.002°
• Cell volume: 713.88 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes