Information card for entry 7151446

Structure parameters

• Formula: C16 H23 N O3
• Calculated formula: C16 H23 N O3
• SMILES: C1(CCC(CC1)C(C)(C)C)Oc1ccc(cc1)N(=O)=O
• 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: 6.179 ± 0.002 Å
• b: 11.071 ± 0.003 Å
• c: 11.13 ± 0.002 Å
• α: 100.57 ± 0.02°
• β: 90.17 ± 0.02°
• γ: 95.16 ± 0.02°
• Cell volume: 745.3 ± 0.3 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No