Information card for entry 2011292

Structure parameters

• Chemical name: 4,2'-Anhydro-5-(β-D-arabinofuranosyl)-uracil monohydrate
• Formula: C9 H12 N2 O6
• Calculated formula: C9 H12 N2 O6
• SMILES: O1c2nc(=O)[nH]cc2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]12.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: 6.024 ± 0.002 Å
• b: 7.218 ± 0.003 Å
• c: 12.357 ± 0.004 Å
• α: 90°
• β: 101.4 ± 0.04°
• γ: 90°
• Cell volume: 526.7 ± 0.3 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.376
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes