Information card for entry 4024331

Structure parameters

• Formula: C22 H28 N2 O8 S
• Calculated formula: C22 H28 N2 O8 S
• SMILES: S(=O)(=O)(OC[C@]1(O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@]1(OCc1ccccc1)CC=C)CO)C
• Title of publication: Synthesis of Bicyclic 2'-Deoxynucleosides with α-l-ribo- and β-d-xylo-Configurations and Restricted S- and N-Type Conformations
• Authors of publication: Khalil I. Shaikh; Surender Kumar; Lene Lundhus; Andrew D. Bond; Pawan K. Sharma; Poul Nielsen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1557 - 1566
• a: 11.2038 ± 0.0009 Å
• b: 13.1226 ± 0.0009 Å
• c: 16.2129 ± 0.0013 Å
• α: 90°
• β: 103.267 ± 0.003°
• γ: 90°
• Cell volume: 2320.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No