Information card for entry 7248538

Structure parameters

• Chemical name: 1,3,6,8-Tetra-tert-butyl-4-methoxydibenzofuran
• Formula: C29 H42 O2
• Calculated formula: C29 H42 O2
• SMILES: c1(c(cc(c2c1oc1c(cc(cc21)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC
• 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: 5.9326 ± 0.0003 Å
• b: 16.612 ± 0.0009 Å
• c: 26.1176 ± 0.0014 Å
• α: 90°
• β: 91.059 ± 0.003°
• γ: 90°
• Cell volume: 2573.5 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 3
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1486
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No