Information card for entry 7152915

Structure parameters

• Formula: C17 H15 N O7 S
• Calculated formula: C17 H15 N O7 S
• SMILES: C12([C@H]3[C@H]4C([C@@H]5C4(C3[C@H]15)C(=O)OC)C2)OS(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Hyperconjugation involving strained carbon-carbon bonds. Application of the variable oxygen probe to ester and ether derivatives of cubylmethanol.
• Authors of publication: Harris, Benjamin; Savage, G. Paul; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 3151 - 3158
• a: 7.3222 ± 0.0002 Å
• b: 8.3972 ± 0.0003 Å
• c: 13.2244 ± 0.0004 Å
• α: 90°
• β: 92.244 ± 0.003°
• γ: 90°
• Cell volume: 812.49 ± 0.04 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No