Information card for entry 7151443

Structure parameters

• Formula: C17 H22 N2 O6
• Calculated formula: C17 H22 N2 O6
• SMILES: C1(CCC(CC1)C(C)(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)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: 16.441 ± 0.002 Å
• b: 5.981 ± 0.002 Å
• c: 18.722 ± 0.002 Å
• α: 90°
• β: 109.47 ± 0.02°
• γ: 90°
• Cell volume: 1735.7 ± 0.7 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: 0.0405
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No