Information card for entry 4021499

Structure parameters

• Common name: (1S,3R,6R,9R)-3-Chloro-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Chemical name: (1S,3R,6R,9R)-3-Chloro-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Formula: C13 H23 Cl O
• Calculated formula: C13 H23 Cl O
• SMILES: Cl[C@@H]1CC([C@@H]2[C@](O)(C[C@@H](CC2)C)C1)(C)C
• 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: 5.7016 ± 0.0009 Å
• b: 13.263 ± 0.002 Å
• c: 17.305 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1308.6 ± 0.4 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: 0.0649
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No