Information card for entry 4021498

Structure parameters

• Common name: (1S,3S,6R,9R)-3-Chloro-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Chemical name: (1S,3S,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: 5.702 ± 0.003 Å
• b: 9.187 ± 0.004 Å
• c: 24.444 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.5 ± 1 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: 0.0583
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No