Information card for entry 7154770

Structure parameters

• Common name: Benzoyl-tButylOxyma
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: C(=O)(/C(C#N)=N/OC(=O)c1ccccc1)OC(C)(C)C
• 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: 5.902 ± 0.0001 Å
• b: 21.523 ± 0.0003 Å
• c: 11.2041 ± 0.0002 Å
• α: 90°
• β: 102.073 ± 0.002°
• γ: 90°
• Cell volume: 1391.76 ± 0.04 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: 0.0437
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No