Information card for entry 4030611

Structure parameters

• Formula: C11 H13 F N2 O5
• Calculated formula: C11 H13 F N2 O5
• SMILES: N1C(=O)N(C=CC1=O)[C@@H]1O[C@@H]([C@]2([C@]1(F)C2)CO)CO.N1C(=O)N(C=CC1=O)[C@H]1O[C@H]([C@@]2([C@@]1(F)C2)CO)CO
• Title of publication: Synthesis of 2,3-Dideoxy-2-fluoro-2,3-endo-methylene- and 2,3-Dideoxy-2-fluoro-3-C-hydroxymethyl-2,3-endo-methylene-pentofuranoses and Their Use in the Preparation of Conformationally Locked Bicyclic Nucleosides.
• Authors of publication: Clarkson, Rob; Komsta, Zofia; Mayes, Benjamin A.; Moussa, Adel; Shelbourne, Montserrat; Stewart, Alistair; Tyrrell, Andrew J.; Wallis, Laura L.; Weymouth-Wilson, Alexander C
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2198 - 2215
• a: 7.235 ± 0.0006 Å
• b: 7.7188 ± 0.0006 Å
• c: 10.6228 ± 0.0009 Å
• α: 92.941 ± 0.007°
• β: 94.611 ± 0.007°
• γ: 102.675 ± 0.007°
• Cell volume: 575.45 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No