Information card for entry 7153389

Structure parameters

• Formula: C14 H11 N O4
• Calculated formula: C14 H11 N O4
• SMILES: O1O[C@@H]2C=C[C@H]1[C@H](N1C(=O)c3ccccc3C1=O)C2
• 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: 6.778 ± 0.0001 Å
• b: 8.5059 ± 0.0002 Å
• c: 19.6445 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1132.56 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No