Information card for entry 7155983

Structure parameters

• Formula: C12 H12 N2 O5
• Calculated formula: C12 H12 N2 O5
• SMILES: [C@H]12/C(CC[C@@H](CO2)O1)=N/Oc1ccc(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: 6.7738 ± 0.0002 Å
• b: 11.4773 ± 0.0003 Å
• c: 14.8982 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1158.26 ± 0.06 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: 0.033
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No