Information card for entry 4027038

Structure parameters

• Formula: C59 H84 F6 O11 S6
• Calculated formula: C59 H84 F6 O11 S6
• SMILES: [S+]1(c2c(OCCC)c(Sc3c(OCCC)c([S+](c4c(OCCC)c(Sc5c(c1cc(c5)C(C)(C)C)OCCC)cc(c4)C(C)(C)C)C)cc(c3)C(C)(C)C)cc(c2)C(C)(C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C
• Title of publication: S-Alkylation of Thiacalixarenes: How the Regio- and Stereoselectivities Depend on the Starting Conformation
• Authors of publication: Ondrej Kundrat; Hana Dvorakova; Stanislav Böhm; Vaclav Eigner; Pavel Lhotak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2272 - 2278
• a: 13.2733 ± 0.0004 Å
• b: 13.6491 ± 0.0004 Å
• c: 19.3858 ± 0.0004 Å
• α: 79.467 ± 0.002°
• β: 87.473 ± 0.002°
• γ: 72.882 ± 0.002°
• Cell volume: 3299.78 ± 0.16 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Ambient diffracton pressure: 101 kPa
• 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 all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.168
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0153
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No