Information card for entry 7217739

Structure parameters

• Formula: C18 H23 N3 O8 S
• Calculated formula: C18 H23 N3 O8 S
• SMILES: CC(=O)OC[C@]1(COS(=O)(=O)c2ccc(cc2)C)[C@H]([C@@H]2[C@@H](OC(C)(C)O2)O1)N=N#N
• Title of publication: Chemo-enzymatic synthesis of bicyclic 3′-azido- and 3′-amino-nucleosides
• Authors of publication: Kumar, Manish; Sharma, Vivek; Olsen, carl E; Prasad, Ashok
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 9.9038 ± 0.0014 Å
• b: 13.785 ± 0.003 Å
• c: 16.149 ± 0.003 Å
• α: 90°
• β: 101.077 ± 0.015°
• γ: 90°
• Cell volume: 2163.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No