Information card for entry 2213050

Structure parameters

• Chemical name: 4-(4-Difluoromethoxyphenyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2,5-dione
• Formula: C15 H14 F2 N2 O3
• Calculated formula: C15 H14 F2 N2 O3
• SMILES: O=C1NC2=C(C(N1)c1ccc(cc1)OC(F)F)C(=O)CCC2
• Title of publication: 4-(4-Difluoromethoxyphenyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2,5-dione
• Authors of publication: Lin, Hai-Xia; Wang, Xiao-Hong; Xu, Bin; Yuan, Tian-Hai; Chen, Minqin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1565 - o1567
• a: 24.204 ± 0.007 Å
• b: 8.39 ± 0.003 Å
• c: 14.104 ± 0.003 Å
• α: 90 ± 0.03°
• β: 103.33 ± 0.02°
• γ: 90 ± 0.03°
• Cell volume: 2787 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes