Information card for entry 2224658

Structure parameters

• Chemical name: 5-Bromospiro[1,2-dioxane-4,4'-tricyclo[4.3.1.1^3,8^]undecane]-3'-ol
• Formula: C14 H21 Br O3
• Calculated formula: C14 H21 Br O3
• SMILES: Br[C@H]1[C@]2(COOC1)C1(O)C[C@@H]3CC(C2)C[C@@H](C3)C1
• Title of publication: 5-Bromospiro[1,2-dioxane-4,4'-tricyclo[4.3.1.1^3,8^]undecane]-3'-ol
• Authors of publication: Robinson, Tony V.; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o247
• a: 8.6199 ± 0.0007 Å
• b: 6.637 ± 0.0005 Å
• c: 11.7171 ± 0.0009 Å
• α: 90°
• β: 105.426 ± 0.002°
• γ: 90°
• Cell volume: 646.19 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes