Information card for entry 4021497

Structure parameters

• Common name: (1S,2R,3R,6S,9R)-3-Chloro-2,5,5,9-tetramethylbicyclo[4.4.0]decan-1-ol
• Chemical name: (1S,2R,3R,6S,9R)-3-Chloro-2,5,5,9-tetramethylbicyclo[4.4.0]decan-1-ol
• Formula: C14 H25 Cl O
• Calculated formula: C14 H25 Cl O
• SMILES: [C@@H]1([C@H](CC([C@@H]2CC[C@H](C[C@@]12O)C)(C)C)Cl)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: 12.447 ± 0.006 Å
• b: 12.447 ± 0.006 Å
• c: 49.29 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6613 ± 8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No