Information card for entry 7153388

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.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: 11.2217 ± 0.0002 Å
• b: 6.9177 ± 0.0001 Å
• c: 14.8259 ± 0.0002 Å
• α: 90°
• β: 106.386 ± 0.001°
• γ: 90°
• Cell volume: 1104.16 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No