Information card for entry 7151455

Structure parameters

• Formula: C17 H22 O3 S
• Calculated formula: C17 H22 O3 S
• SMILES: C12C(C3CC(C1)CC(C2)C3)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: 10.1245 ± 0.0001 Å
• b: 12.5511 ± 0.0002 Å
• c: 12.4094 ± 0.0001 Å
• α: 90°
• β: 106.86 ± 0.001°
• γ: 90°
• Cell volume: 1509.13 ± 0.03 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No