Information card for entry 4021494

Structure parameters

• Common name: (1R*,2S*,3R*)-3-Chloro-1,2,5,5-tetramethylcyclohexanol
• Chemical name: (1R*,2S*,3R*)-3-Chloro-1,2,5,5-tetramethylcyclohexanol
• Formula: C10 H19 Cl O
• Calculated formula: C10 H19 Cl O
• SMILES: [C@@H]1([C@H]([C@](CC(C1)(C)C)(C)O)C)Cl.[C@H]1([C@@H]([C@@](CC(C1)(C)C)(C)O)C)Cl
• 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: 16.4301 ± 0.0004 Å
• b: 16.4301 ± 0.0004 Å
• c: 8.272 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2233.01 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No