Information card for entry 2204383

Structure parameters

• Common name: 6-Amino-5,5-diisopropyl-5H-pyrimidine-2,4-dione hemihydrate
• Chemical name: 6-Amino-5,5-diisopropyl-5H-pyrimidine-2,4-dione hemihydrate
• Formula: C10 H18 N3 O2.5
• Calculated formula: C10 H18 N3 O2.5
• SMILES: N1=C(C(C(=O)NC1=O)(C(C)C)C(C)C)N.O
• Title of publication: 6-Amino-5,5-diisopropyl-5<i>H</i>-pyrimidine-2,4-dione hemihydrate
• Authors of publication: Lewis, William; McKeown, Robert H.; Robinson, Ward T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1739 - o1741
• a: 9.25 ± 0.003 Å
• b: 10.701 ± 0.003 Å
• c: 12.135 ± 0.004 Å
• α: 74.918 ± 0.004°
• β: 89.738 ± 0.004°
• γ: 85.213 ± 0.004°
• Cell volume: 1155.6 ± 0.6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes