Information card for entry 7151444

Structure parameters

• Formula: C12 H19 Cl3 O2
• Calculated formula: C12 H19 Cl3 O2
• SMILES: C1(CCC(CC1)C(C)(C)C)OC(=O)C(Cl)(Cl)Cl
• 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: 9.654 ± 0.001 Å
• b: 6.026 ± 0.002 Å
• c: 13.044 ± 0.002 Å
• α: 90°
• β: 107.09 ± 0.01°
• γ: 90°
• Cell volume: 725.3 ± 0.3 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.0382
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No