Information card for entry 2242685

Structure parameters

• Common name: (<i>R</i>)-4-(4-Hydroxyphenyl)-2,2,4-trimethylthiachroman-1-oxide, ThiaDianin's sulfoxide
• Chemical name: (<i>R</i>)-4-(4-Hydroxyphenyl)-2,2,4-trimethyl-3<i>H</i>-1λ^4^-benzothiopyran-1-one
• Formula: C18 H20 O2 S
• Calculated formula: C18 H20 O2 S
• SMILES: S1(=O)C(C[C@@](c2ccccc12)(c1ccc(O)cc1)C)(C)C
• Title of publication: The first spontaneous resolution of a sulfoxide: Dianin's compound analogue, (<i>R</i>)-4-(4-hydroxyphenyl)-2,2,4-trimethylthiachroman-1-oxide
• Authors of publication: Gall, James H.; White, J. Derek; MacNicol, David D.; Frampton, Christopher S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1633 - 1636
• a: 10.4311 ± 0.0003 Å
• b: 11.0892 ± 0.0003 Å
• c: 12.8868 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1490.65 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes