Information card for entry 1516494

Structure parameters

• Formula: C50 H68 O8.5
• Calculated formula: C50 H67 O8.5
• SMILES: OC1(OC)[C@H]2O[C@]32C(=O)[C@]2(O[C@@H]12)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)C3.O
• Title of publication: Oxyfunctionalization of calixarene quinone rings
• Authors of publication: Troisi, Francesco; Citro, Lucia; Gaeta, Carmine; Gavuzzo, Enrico; Neri, Placido
• Journal of publication: Organic Letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1393 - 1396
• a: 12.599 ± 0.001 Å
• b: 19.118 ± 0.002 Å
• c: 22.607 ± 0.002 Å
• α: 64.92 ± 0.01°
• β: 83.72 ± 0.01°
• γ: 83.75 ± 0.01°
• Cell volume: 4890.5 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for all reflections: 0.636
• Goodness-of-fit parameter for significantly intense reflections: 0.636
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1504573
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No