Information card for entry 1507054

Structure parameters

• Formula: C51 H78 O12
• Calculated formula: C51 H71 O12
• SMILES: O1[C@@H]2C(O)(C(C)(C)C)[C@@H]3O[C@@]43C(O)[C@]12Cc1c(OCCC)c(cc(c1)C(C)(C)C)C[C@@]12O[C@@H]1C(O)(C(C)(C)C)[C@@H]1O[C@]1(Cc1c(OCCC)c(C4)cc(c1)C(C)(C)C)C2O.O.OC
• Title of publication: Oxygenation of calixarene phenol rings.
• Authors of publication: Gaeta, Carmine; Troisi, Francesco; Martino, Marco; Gavuzzo, Enrico; Neri, Placido
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3027 - 3030
• a: 16.099 Å
• b: 18.769 Å
• c: 16.86 Å
• α: 90°
• β: 91.67°
• γ: 90°
• Cell volume: 5092.29 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for all reflections: 4.234
• Goodness-of-fit parameter for significantly intense reflections: 4.234
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No