Information card for entry 2011291

Structure parameters

• Chemical name: 4,2'-Anhydro-5-(β-D-arabinofuranosyl)-uracil dihydrate
• Formula: C9 H14 N2 O7
• Calculated formula: C9 H14 N2 O7
• SMILES: O1[C@@H]2[C@@H](O[C@@H]([C@H]2O)CO)c2c1nc(=O)[nH]c2.O.O
• Title of publication: Solid-state transformation of 4,2'-anhydro-5-(β-<small>D</small>-arabinofuranosyl)uracil dihydrate to 4,2'-anhydro-5-(β-<small>D</small>-arabinofuranosyl)uracil monohydrate
• Authors of publication: Bats, Jan W.; Parsch, Uwe; Engels, Joachim W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1129 - 1131
• a: 6.0315 ± 0.0007 Å
• b: 7.249 ± 0.0008 Å
• c: 12.8693 ± 0.0019 Å
• α: 90°
• β: 91.921 ± 0.009°
• γ: 90°
• Cell volume: 562.36 ± 0.12 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes