Information card for entry 7153510

Structure parameters

• Formula: C18 H18 N O8
• Calculated formula: C18 H28 N O9
• SMILES: O([C@H]1[C@@H](OC(=O)C)[C@H](NC(=O)OC(C)(C)C)CC[C@H](OC(=O)C)[C@@H]1O)C(=O)C.O([C@@H]1[C@H](OC(=O)C)[C@@H](NC(=O)OC(C)(C)C)CC[C@@H](OC(=O)C)[C@H]1O)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: 10.5098 ± 0.001 Å
• b: 10.1045 ± 0.001 Å
• c: 19.7591 ± 0.0019 Å
• α: 90°
• β: 98.871 ± 0.004°
• γ: 90°
• Cell volume: 2073.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.463
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No