Information card for entry 7159354

Structure parameters

• Formula: C43 H52 O12 S4
• Calculated formula: C43 H52 O12 S4
• Title of publication: Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes - stereomutation of sulfoxide groups.
• Authors of publication: Broftová, N; Landovský, T; Dvořáková, H; Eigner, V.; Krupička, M; Lhoták, P
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4620 - 4630
• a: 14.1073 ± 0.0002 Å
• b: 17.6934 ± 0.0005 Å
• c: 19.5984 ± 0.0004 Å
• α: 70.921 ± 0.002°
• β: 89.762 ± 0.0014°
• γ: 83.5928 ± 0.0017°
• Cell volume: 4591.56 ± 0.18 ų
• Cell temperature: 95 K
• Ambient diffraction temperature: 95 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No