Information card for entry 4024330

Structure parameters

• Formula: C13 H18 N2 O6
• Calculated formula: C13 H18 N2 O6
• SMILES: O1[C@]2(COCC[C@@]2(O)C[C@@H]1N1C(=O)NC(=O)C(=C1)C)CO
• 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: 6.6368 ± 0.0003 Å
• b: 9.9471 ± 0.0005 Å
• c: 19.9623 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.85 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No