Information card for entry 7152416

Structure parameters

• Formula: C46 H58 O11
• Calculated formula: C46 H58 O11
• SMILES: c1(c2cc(cc1Cc1c(c(ccc1)Cc1c(c(cc(c1)CO)Cc1c(c(ccc1)C2)OCCOCC)OCCOCC)OCCOCC)C(=O)O)OCCOCC
• Title of publication: Highly efficient intramolecular Cannizzaro reaction between 1,3-distal formyl groups at the upper rim of a cone-calix[4]arene.
• Authors of publication: Galli, Marzia; Berrocal, José Augusto; Di Stefano, Stefano; Cacciapaglia, Roberta; Mandolini, Luigi; Baldini, Laura; Casnati, Alessandro; Ugozzoli, Franco
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 26
• Pages of publication: 5109 - 5112
• a: 14.266 ± 0.008 Å
• b: 13.805 ± 0.004 Å
• c: 12.483 ± 0.003 Å
• α: 73.773 ± 0.014°
• β: 69.52 ± 0.03°
• γ: 71.78 ± 0.03°
• Cell volume: 2147.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1216
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No