Information card for entry 2229662

Structure parameters

• Chemical name: 2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol methanol 0.25-solvate
• Formula: C20.25 H23 Br2 N2 O2.25
• Calculated formula: C20.25 H23 Br2 N2 O2.25
• SMILES: O[C@@H]1CC[C@H](CC1)N1Cc2cc(Br)cc(c2N[C@H]1c1ccccc1O)Br.OC.O[C@H]1CC[C@@H](CC1)N1Cc2cc(Br)cc(c2N[C@@H]1c1ccccc1O)Br.OC
• Title of publication: 2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol methanol 0.25-solvate
• Authors of publication: Wang, Zhi-Gang; Wang, Rong; Zhi, Feng; Wang, Ming-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o808 - o809
• a: 11.733 ± 0.002 Å
• b: 16.831 ± 0.003 Å
• c: 21.721 ± 0.004 Å
• α: 94.69 ± 0.03°
• β: 96.88 ± 0.03°
• γ: 99.44 ± 0.03°
• Cell volume: 4178.3 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2294
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes