Information card for entry 7153387

Structure parameters

• Formula: C18 H17 N O6
• Calculated formula: C18 H17 N O6
• SMILES: O=C(O[C@@H]1C=C[C@@H](N2C(=O)c3ccccc3C2=O)C[C@@H]1OC(=O)C)C.O=C(O[C@H]1C=C[C@H](N2C(=O)c3ccccc3C2=O)C[C@H]1OC(=O)C)C
• Title of publication: De novo synthesis of polyhydroxyl aminocyclohexanes.
• Authors of publication: Sar, Anobick; Lindeman, Sergey; Donaldson, William A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3908 - 3917
• a: 8.4527 ± 0.0002 Å
• b: 8.9213 ± 0.0002 Å
• c: 21.1061 ± 0.0005 Å
• α: 90°
• β: 91.61 ± 0.001°
• γ: 90°
• Cell volume: 1590.96 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No