Information card for entry 2311474

Structure parameters

• Common name: 4-(4-Hydroxyphenyl)-2,2,4-trimethyl-7,8-benzothiachroman
• Chemical name: 4-(1,3,3-Trimethyl-2,3-dihydro-1<i>H</i>-4-thiaphenanthren-1-yl)phenol
• Formula: C22 H22 O S
• Calculated formula: C22 H22 O S
• SMILES: S1C(CC(c2ccc3c(c12)cccc3)(c1ccc(O)cc1)C)(C)C
• Title of publication: 4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a fused-ring counterpart of <i>thia</i>-Dianin's compound.
• Authors of publication: Frampton, Christopher S.; McKendrick, Joseph J.; MacNicol, David D.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1662 - 1665
• a: 10.319 ± 0.0003 Å
• b: 20.6009 ± 0.0007 Å
• c: 15.8756 ± 0.0005 Å
• α: 90°
• β: 91.64 ± 0.003°
• γ: 90°
• Cell volume: 3373.46 ± 0.18 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No