Information card for entry 4118419

Structure parameters

• Formula: C12 H22 O2
• Calculated formula: C12 H22 O2
• SMILES: O[C@@]12[C@@H]([C@@H]([C@@](O)(CCC1)C)C[C@@H]2C)C.O[C@]12[C@H]([C@H]([C@](O)(CCC1)C)C[C@H]2C)C
• Title of publication: Lactone Radical Cyclizations and Cyclization Cascades Mediated by SmI2-H2O
• Authors of publication: Dixit Parmar; Hiroshi Matsubara; Kieran Price; Malcolm Spain; David J. Procter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12751 - 12757
• a: 11.1096 ± 0.0005 Å
• b: 7.8801 ± 0.0003 Å
• c: 13.7447 ± 0.0006 Å
• α: 90°
• β: 110.92 ± 0.005°
• γ: 90°
• Cell volume: 1123.96 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No