Information card for entry 7152912

Structure parameters

• Formula: C18 H15 N O6
• Calculated formula: C18 H15 N O6
• SMILES: C12(C3C4C5(C3C1C5C24)C(=O)OC)COC(=O)c1c(cccc1)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: 7.5474 ± 0.0004 Å
• b: 8.41 ± 0.0005 Å
• c: 13.9152 ± 0.0008 Å
• α: 102.757 ± 0.005°
• β: 90.682 ± 0.004°
• γ: 115.31 ± 0.005°
• Cell volume: 773.07 ± 0.09 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0564
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No