Information card for entry 4021491

Structure parameters

• Common name: (1R,3S,6S,9R)-3-Iodo-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Chemical name: (1R,3S,6S,9R)-3-Iodo-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Formula: C13 H23 I O
• Calculated formula: C13 H23 I O
• SMILES: [C@@H]1(CC([C@@H]2CC[C@H](C[C@]2(C1)O)C)(C)C)I
• Title of publication: Syn- and Anti-Selective Prins Cyclizations of δ,ε-Unsaturated Ketones to 1,3-Halohydrins with Lewis Acids
• Authors of publication: R. Brandon Miles; Chad E. Davis; Robert M. Coates
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1493 - 1501
• a: 13.932 ± 0.003 Å
• b: 16.279 ± 0.003 Å
• c: 18.937 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4295 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No