Information card for entry 4120976

Structure parameters

• Formula: C20 H19 N O6
• Calculated formula: C20 H19 N O6
• SMILES: O=C1N(OC(=O)C(=O)OC23CC4CC(CC(C2)C4)C3)C(=O)c2c1cccc2
• Title of publication: Direct Construction of Quaternary Carbons from Tertiary Alcohols via Photoredox-Catalyzed Fragmentation of tert-Alkyl N-Phthalimidoyl Oxalates
• Authors of publication: Gregory L. Lackner; Kyle W. Quasdorf; Larry E. Overman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15342 - 15345
• a: 18.6748 ± 0.0011 Å
• b: 7.0415 ± 0.0004 Å
• c: 26.4106 ± 0.0016 Å
• α: 90°
• β: 96.6267 ± 0.0007°
• γ: 90°
• Cell volume: 3449.8 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes