Information card for entry 4021571

Structure parameters

• Formula: C12 H22 O
• Calculated formula: C12 H22 O
• SMILES: O[C@@]1([C@H]2CCC[C@@H]2C([C@H]1C)(C)C)C.O[C@]1([C@@H]2CCC[C@H]2C([C@@H]1C)(C)C)C
• Title of publication: Cyclization by Intramolecular Carbolithiation of Alkyl- and Vinyllithiums Prepared by the Action of Aromatic Radical Anions on Phenyl Thioethers. High Stereoselectivity in the Cyclization Accelerated by an Allylic Lithium Oxyanion
• Authors of publication: Kai Deng; Ahlem Bensari-Bouguerra; Joseph Whetstone; Theodore Cohen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2360 - 2372
• a: 9.139 ± 0.0014 Å
• b: 19.074 ± 0.004 Å
• c: 26.46 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4612.5 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No