Information card for entry 4037254

Structure parameters

• Formula: C12.125 H17.5 F N2 O2.125 S
• Calculated formula: C12.125 H17.5 F N2 O4.125 S
• SMILES: S1[C@@H](N2C(=O)NC(=O)C(=C2)C)[C@@H](F)[C@@](CO)(C)[C@H]1CO.OC
• Title of publication: Diastereoselective Synthesis of C2'-Fluorinated Nucleoside Analogues Using an Acyclic Approach.
• Authors of publication: Dostie, Starr; Prévost, Michel; Mochirian, Philippe; Tanveer, Kashif; Andrella, Nicholas; Rostami, Ariana; Tambutet, Guillaume; Guindon, Yvan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10769 - 10790
• a: 11.8937 ± 0.0003 Å
• b: 14.4166 ± 0.0004 Å
• c: 16.4236 ± 0.0004 Å
• α: 90°
• β: 95.369 ± 0.001°
• γ: 90°
• Cell volume: 2803.75 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No