Information card for entry 7155984

Structure parameters

• Formula: C13 H14 Br N O3
• Calculated formula: C13 H14 Br N O3
• SMILES: [C@H]12/C(=N/OCc3ccc(cc3)Br)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: 19.6367 ± 0.0008 Å
• b: 6.268 ± 0.0002 Å
• c: 20.8548 ± 0.0012 Å
• α: 90°
• β: 99.68 ± 0.004°
• γ: 90°
• Cell volume: 2530.3 ± 0.2 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No