Information card for entry 7151448

Structure parameters

• Formula: C16 H24 O3 S
• Calculated formula: C16 H24 O3 S
• SMILES: S(=O)(=O)(OC1CCC(CC1)C(C)(C)C)c1ccccc1
• 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: 24.7358 ± 0.0003 Å
• b: 6.2022 ± 0.0001 Å
• c: 20.9387 ± 0.0004 Å
• α: 90°
• β: 100.487 ± 0.001°
• γ: 90°
• Cell volume: 3158.68 ± 0.09 ų
• Cell temperature: 130 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No