Information card for entry 1558892

Structure parameters

• Chemical name: 1-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl) -3-methyltetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H) -dione dihydrate
• Formula: C10 H18 N2 O8
• Calculated formula: C10 H18 N2 O8
• SMILES: N1(C(=O)NC(=O)C=C1)[C@@H]1O[C@@H]([C@H]([C@]1(O)C)O)CO.O.O
• Title of publication: Kinetics, Thermodynamics, and Scale-Up of an Azeotropic Drying Process: Mapping Rapid Phase Conversion with Process Analytical Technology
• Authors of publication: Dance, Zachary E. X.; Crawford, Morgan; Moment, Aaron; Brunskill, Andrew; Wabuyele, Busolo
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 7.2564 ± 0.0006 Å
• b: 10.1171 ± 0.0008 Å
• c: 17.2505 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266.42 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No