Information card for entry 2014578

Structure parameters

• Common name: 6-Aza-2'-deoxy-2'-arabinofluorouridine
• Chemical name: 2-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,2,4-triazine-3,5(2H,4H)-dione
• Formula: C8 H10 F N3 O5
• Calculated formula: C8 H10 F N3 O5
• SMILES: N1(C(=O)NC(=O)C=N1)[C@H]1[C@@H](F)[C@H](O)[C@H](O1)CO
• Title of publication: 6-Aza-2'-deoxy-2'-arabinofluorouridine, a 2'-deoxyribonucleoside with an N-sugar conformation in the solid state and in solution
• Authors of publication: Seela, Frank; Chittepu, Padmaja; He, Junlin; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o884 - o886
• a: 4.9302 ± 0.0009 Å
• b: 10.993 ± 0.002 Å
• c: 9.436 ± 0.0016 Å
• α: 90°
• β: 98.62 ± 0.02°
• γ: 90°
• Cell volume: 505.63 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes