Information card for entry 7248541

Structure parameters

• Formula: C38 H36 O3 S
• Calculated formula: C38 H36 O3 S
• SMILES: c12Oc3c(c(cc(c3S(=O)(=O)c1cc(cc2c1ccccc1)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1
• 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: 11.9907 ± 0.00012 Å
• b: 11.76474 ± 0.00011 Å
• c: 21.924 ± 0.0003 Å
• α: 90°
• β: 102.934 ± 0.0011°
• γ: 90°
• Cell volume: 3014.29 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0348
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9799
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No