Information card for entry 4021495

Structure parameters

• Common name: (1R,3R,6S,9R)-3-Bromo-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Chemical name: (1R,3R,6S,9R)-3-Bromo-5,5,9-trimethylbicyclo[4.4.0]decan-1-ol
• Formula: C13 H23 Br O
• Calculated formula: C13 H23 Br O
• SMILES: Br[C@H]1C[C@]2([C@H](C(C1)(C)C)CC[C@H](C2)C)O
• 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: 6.624 ± 0.002 Å
• b: 8.063 ± 0.003 Å
• c: 12.29 ± 0.005 Å
• α: 90°
• β: 96.189 ± 0.006°
• γ: 90°
• Cell volume: 652.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No