Information card for entry 7248540

Structure parameters

• Formula: C29 H42 O4 S
• Calculated formula: C29 H42 O4 S
• SMILES: c12Oc3c(cc(cc3S(=O)(=O)c1c(cc(c2OC)CCCC)C(C)(C)C)C(C)(C)C)CCCC
• Title of publication: Reactivity of phenoxathiin-based thiacalixarenes towards C-nucleophiles
• Authors of publication: Mamleev, Kamil; Čejka, Jan; Eigner, Václav; Krupička, Martin; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 13463 - 13473
• a: 10.46238 ± 0.00007 Å
• b: 26.51526 ± 0.00017 Å
• c: 9.96612 ± 0.00008 Å
• α: 90°
• β: 101.307 ± 0.0007°
• γ: 90°
• Cell volume: 2711.07 ± 0.03 ų
• Cell temperature: 95 K
• Ambient diffraction temperature: 95 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9837
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No