Information card for entry 2226287

Structure parameters

• Chemical name: 4,5,8a-Triphenylperhydropyrimido[4,5-<i>d</i>]pyrimidine-2,7-dione monohydrate
• Formula: C24 H24 N4 O3
• Calculated formula: C24 H24 N4 O3
• SMILES: [C@H]1(C2C(c3ccccc3)(NC(=O)N1)NC(=O)N[C@H]2c1ccccc1)c1ccccc1.O
• Title of publication: 4,5,8a-Triphenylperhydropyrimido[4,5-<i>d</i>]pyrimidine-2,7-dione monohydrate
• Authors of publication: Zhu, Yulin; Qiu, Wanhong; Yang, Fufen; Li, Guichan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1503
• a: 11.315 ± 0.0002 Å
• b: 17.4935 ± 0.0003 Å
• c: 10.5794 ± 0.0002 Å
• α: 90°
• β: 94.731 ± 0.001°
• γ: 90°
• Cell volume: 2086.94 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1099
• 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: No
• Has Fobs: Yes