Information card for entry 7155979

Structure parameters

• Formula: C6 H9 N O3
• Calculated formula: C6 H9 N O3
• SMILES: [C@H]12/C(=N/O)CC[C@@H](CO2)O1
• 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: 8.5061 ± 0.0002 Å
• b: 15.9215 ± 0.0004 Å
• c: 9.6417 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1305.77 ± 0.05 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No