Information card for entry 4022558

Structure parameters

• Formula: C58 H65 I O5
• Calculated formula: C58 H60.5 I O5
• SMILES: C(C)(C)(C)c1cc2Cc3cc(C(C)(C)C)cc(Cc4cc(C(C)(C)C)cc(Cc5c(c(Cc(c2OCc2ccc(cc2)I)c1)cc(C(C)(C)C)c5)O)c4O)c3OC(=O)c1ccccc1
• Title of publication: Unexpected Single-Step Formation of 1,2-anti-Heterodisubstituted Calix[4]arenes upon Alkylation of a Tribenzoyl Precursor
• Authors of publication: Arjan W. Kleij; Beatriz Souto; César J. Pastor; Pilar Prados; Javier de Mendoza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8711 - 8714
• a: 19.0333 ± 0.001 Å
• b: 19.0258 ± 0.0011 Å
• c: 28.1843 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10206.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1759
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No