Information card for entry 7159355

Structure parameters

• Formula: C49 H64 O10 S4
• Calculated formula: C49.003 H64.009 O10 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: 11.7275 ± 0.0007 Å
• b: 35.321 ± 0.002 Å
• c: 12.2803 ± 0.0006 Å
• α: 90°
• β: 101.324 ± 0.0019°
• γ: 90°
• Cell volume: 4987.8 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No