Information card for entry 4120977

Structure parameters

• Formula: C25 H44 O3
• Calculated formula: C25 H44 O3
• SMILES: O(CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@@]1(CCC(=O)C)C)(C)C)C)C(=O)C(C)(C)C
• 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: 13.9764 ± 0.0011 Å
• b: 6.0441 ± 0.0005 Å
• c: 14.2367 ± 0.0011 Å
• α: 90°
• β: 105.311 ± 0.0009°
• γ: 90°
• Cell volume: 1159.96 ± 0.16 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes