Information card for entry 7154769

Structure parameters

• Common name: Benzoyl-Oxyma
• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: C(=O)(/C(=N/OC(=O)c1ccccc1)C#N)OCC
• Title of publication: Investigation of benzoyloximes as benzoylating reagents: benzoyl-Oxyma as a selective benzoylating reagent.
• Authors of publication: Burugupalli, Satvika; Shah, Sayali; van der Peet, Phillip L.; Arora, Seep; White, Jonathan M.; Williams, Spencer J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 97 - 104
• a: 11.8867 ± 0.0001 Å
• b: 8.0556 ± 0.0001 Å
• c: 12.3853 ± 0.0001 Å
• α: 90°
• β: 99.064 ± 0.001°
• γ: 90°
• Cell volume: 1171.14 ± 0.02 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No