Information card for entry 7152911

Structure parameters

• Formula: C18 H15 N O6
• Calculated formula: C18 H15 N O6
• SMILES: C12(C3C4C5(C3C1C5C24)C(=O)OC)COC(=O)c1cccc(c1)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: 8.126 ± 0.0006 Å
• b: 8.7446 ± 0.0005 Å
• c: 12.5714 ± 0.0007 Å
• α: 89.867 ± 0.005°
• β: 76.801 ± 0.005°
• γ: 62.719 ± 0.007°
• Cell volume: 767.54 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No