Information card for entry 7155985

Structure parameters

• Formula: C8 H11 N O4
• Calculated formula: C8 H11 N O4
• SMILES: [C@H]12/C(CC[C@@H](CO2)O1)=N/OC(=O)C
• Title of publication: Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime
• Authors of publication: Alhifthi, Amani; Harris, Benjamin L.; Goerigk, Lars; White, Jonathan; Williams, Spencer J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 5.6704 ± 0.0002 Å
• b: 15.6773 ± 0.0006 Å
• c: 9.7844 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 869.8 ± 0.05 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No