Information card for entry 4025546

Structure parameters

• Formula: C16 H21 N O6
• Calculated formula: C16 H21 N O6
• SMILES: O(OC(C)(C)C)C(C(=O)C)(Cc1ccc(cc1)N(=O)=O)C(=O)C
• Title of publication: Synthesis of Asymmetric Peroxides: Transition Metal (Cu, Fe, Mn, Co) Catalyzed Peroxidation of β-Dicarbonyl Compounds with tert-Butyl Hydroperoxide
• Authors of publication: Alexander O. Terent'ev; Dmitry A. Borisov; Ivan A. Yaremenko; Vladimir V. Chernyshev; Gennady I. Nikishin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5065 - 5071
• a: 7.2714 ± 0.0016 Å
• b: 18.978 ± 0.003 Å
• c: 25.506 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3519.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No