Information card for entry 2005113

Structure parameters

• Chemical name: 5'-O-Benzoyl-3'-deoxy-2'-keto-alpha-uridine
• Formula: C16 H14 N2 O6
• Calculated formula: C16 H14 N2 O6
• SMILES: O1[C@@H](C(=O)C[C@H]1COC(=O)c1ccccc1)N1C(=O)NC(=O)C=C1
• Title of publication: 5'-<i>O</i>-Benzoyl-2',3'-dideoxy-2'-oxo-α-uridine
• Authors of publication: Suresh, C. G.; Sakthivel, K.; Pathak, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1776 - 1779
• a: 20.337 ± 0.003 Å
• b: 5.8139 ± 0.0006 Å
• c: 13.362 ± 0.002 Å
• α: 90°
• β: 105.97 ± 0.02°
• γ: 90°
• Cell volume: 1518.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0794
• Goodness-of-fit parameter for all reflections: 0.714
• Goodness-of-fit parameter for significantly intense reflections: 0.776
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No