Information card for entry 7151449

Structure parameters

• Formula: C17 H26 O3 S
• Calculated formula: C17 H26 O3 S
• SMILES: C1(CCC(CC1)C(C)(C)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Low-temperature X-ray structural studies of the ester and ether derivatives of cis- and trans-4-tert-butyl cyclohexanol and 2-adamantanol: application of the variable oxygen probe to determine the relative ?-donor ability of C?H and C?C bonds
• Authors of publication: Spiniello, Marisa; White, Jonathan M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 17
• Pages of publication: 3094
• a: 6.268 ± 0.0014 Å
• b: 10.409 ± 0.0015 Å
• c: 13.19 ± 0.0019 Å
• α: 94.3 ± 0.011°
• β: 95.04 ± 0.015°
• γ: 98.83 ± 0.015°
• Cell volume: 843.6 ± 0.3 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No