Information card for entry 1514534

Structure parameters

• Formula: C16 H25 N O6
• Calculated formula: C16 H25 N O6
• SMILES: CCOC(=O)[C@@]12CCCC[C@@]31[C@H](CN(C(=O)OC(C)(C)C)O2)O3.CCOC(=O)[C@]12CCCC[C@]31[C@@H](CN(C(=O)OC(C)(C)C)O2)O3
• Title of publication: Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates
• Authors of publication: Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3857
• a: 9.8524 ± 0.0004 Å
• b: 15.9675 ± 0.0005 Å
• c: 10.5673 ± 0.0003 Å
• α: 90°
• β: 92.813 ± 0.002°
• γ: 90°
• Cell volume: 1660.43 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No