Information card for entry 2021997

Structure parameters

• Chemical name: 3'-Fluoro-3'-deoxy-5-methyluridine
• Formula: C10 H13 F N2 O5
• Calculated formula: C10 H13 F N2 O5
• SMILES: F[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N1C(=O)NC(=O)C(=C1)C
• Title of publication: Influence of fluorine substitution on the molecular conformation of 3'-deoxy-3'-fluoro-5-methyluridine
• Authors of publication: Aher, Manisha N.; Erande, Namrata D.; Kumar, Vaijayanti A.; Fernandes, Moneesha; Gonnade, Rajesh G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 7.0301 ± 0.0003 Å
• b: 17.1705 ± 0.0008 Å
• c: 18.8369 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2273.81 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No