Information card for entry 4026542

Structure parameters

• Formula: C20 H25 N O6
• Calculated formula: C20 H25 N O6
• SMILES: O=C1N([C@@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2OC)(C)C)CC=C1)c1ccc(OC)cc1
• Title of publication: Titanocene(III) Chloride Mediated Radical Induced Allylation of Aldimines: Formal Synthesis of C-Linked 4'-Deoxy Aza-disaccharide
• Authors of publication: Sumit Saha; Subhas Chandra Roy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7229 - 7234
• a: 10.643 ± 0.002 Å
• b: 5.8696 ± 0.0012 Å
• c: 15.844 ± 0.003 Å
• α: 90°
• β: 102.025 ± 0.006°
• γ: 90°
• Cell volume: 968.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No