Information card for entry 7159351

Structure parameters

• Formula: C45 H58 O12 S4
• Calculated formula: C45.0008 H58.0018 O12.0002 S4.0002
• 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: 15.1655 ± 0.0005 Å
• b: 10.6137 ± 0.0004 Å
• c: 30.1233 ± 0.001 Å
• α: 90°
• β: 100.943 ± 0.0017°
• γ: 90°
• Cell volume: 4760.5 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0575
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1345
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9864
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No