Information card for entry 2222261

Structure parameters

• Chemical name: 6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3<i>H</i>)-one dihydrate
• Formula: C14 H27 N5 O5
• Calculated formula: C14 H27 N5 O5
• SMILES: O=C(Nc1c(nc([nH]c1=O)NC(=O)C(C)(C)C)N)C(C)(C)C.O.O
• Title of publication: 6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3<i>H</i>)-one dihydrate
• Authors of publication: Fun, Hoong-Kun; Balasubramani, Kasthuri; Hazra, Anita; Kumar Das, Manas; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1484 - o1485
• a: 7.556 ± 0.0003 Å
• b: 14.1008 ± 0.0006 Å
• c: 18.0713 ± 0.0006 Å
• α: 71.079 ± 0.002°
• β: 89.988 ± 0.002°
• γ: 86.682 ± 0.003°
• Cell volume: 1817.98 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.081
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes