Information card for entry 2235781

Structure parameters

• Chemical name: (1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3- dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane]
• Formula: C13 H19 Br O3
• Calculated formula: C13 H19 Br O3
• SMILES: Br[C@@H]1[C@@H]2O[C@]3(CCC4(OCCO4)C[C@H]3C2)CC1.Br[C@H]1[C@H]2O[C@@]3(CCC4(OCCO4)C[C@@H]3C2)CC1
• Title of publication: (1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3-dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane]
• Authors of publication: Mehta, Goverdhan; Khan, Tabrez Babu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2411 - o2412
• a: 11.0159 ± 0.0003 Å
• b: 12.6619 ± 0.0003 Å
• c: 10.2763 ± 0.0002 Å
• α: 90°
• β: 117.044 ± 0.001°
• γ: 90°
• Cell volume: 1276.63 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes