Information card for entry 7153509

Structure parameters

• Formula: C18 H27 N O9
• Calculated formula: C18 H27 N O9
• SMILES: O([C@@H]1[C@@H]2N(O[C@H]([C@@H](OC(=O)C)[C@H]1OC(=O)C)CC2)C(=O)OC(C)(C)C)C(=O)C.O([C@H]1[C@H]2N(O[C@@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)CC2)C(=O)OC(C)(C)C)C(=O)C
• Title of publication: Desymmetrization of 7-dimethylphenylsilylcycloheptatriene. Towards the synthesis of new aminocycloheptitols.
• Authors of publication: Girard, Emeline; Desvergnes, Valérie; Tarnus, Céline; Landais, Yannick
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5628 - 5634
• a: 18.432 ± 0.002 Å
• b: 9.922 ± 0.0013 Å
• c: 10.8403 ± 0.0014 Å
• α: 90°
• β: 95.081 ± 0.004°
• γ: 90°
• Cell volume: 1974.7 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No