Information card for entry 7155981

Structure parameters

• Formula: C13 H12 N2 O6
• Calculated formula: C13 H12 N2 O6
• SMILES: [C@H]12/C(CC[C@@H](CO2)O1)=N/OC(=O)c1ccc(cc1)N(=O)=O
• 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: 11.6567 ± 0.0005 Å
• b: 12.4748 ± 0.0005 Å
• c: 17.6511 ± 0.0006 Å
• α: 90°
• β: 98.457 ± 0.004°
• γ: 90°
• Cell volume: 2538.83 ± 0.17 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No