Information card for entry 4022354

Structure parameters

• Formula: C45 H57 Cl3 O8 S4
• Calculated formula: C45 H57 Cl3 O8 S4
• SMILES: ClC(Cl)Cl.S1(=O)c2c(OC)c(S(=O)c3c(OC)c(S(=O)c4c(OC)c(S(=O)c5c(OC)c1cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c2)C(C)(C)C
• Title of publication: Synthesis of All Stereoisomers of Sulfinylcalix[4]arenes
• Authors of publication: Naoya Morohashi; Hiroshi Katagiri; Nobuhiko Iki; Yusuke Yamane; Chizuko Kabuto; Tetsutaro Hattori; Sotaro Miyano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2324 - 2333
• a: 11.43 ± 0.002 Å
• b: 14.94 ± 0.003 Å
• c: 16.12 ± 0.005 Å
• α: 90.73 ± 0.008°
• β: 105.34 ± 0.003°
• γ: 99.45 ± 0.003°
• Cell volume: 2640.18 ų
• Cell temperature: 230.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 2.205
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No