Information card for entry 7153386

Structure parameters

• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@@H]1[C@@H](O)[C@H]2O[C@H]2[C@@H](O)C1.O=C1N(C(=O)c2c1cccc2)[C@H]1[C@H](O)[C@@H]2O[C@@H]2[C@H](O)C1
• 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: 5.525 ± 0.0001 Å
• b: 17.7359 ± 0.0002 Å
• c: 12.5209 ± 0.0002 Å
• α: 90°
• β: 92.849 ± 0.001°
• γ: 90°
• Cell volume: 1225.42 ± 0.03 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No