Information card for entry 7109597

Structure parameters

• Common name: S-ThiaDianin's Compound
• Chemical name: S-4-p-hydroxyphenyl-2,2,4-trimethylthiachroman
• Formula: C18 H20 O S
• Calculated formula: C18 H20 O S
• SMILES: S1C(C[C@](c2ccccc12)(c1ccc(O)cc1)C)(C)C
• Title of publication: Engineering robust polar chiral clathrate crystals
• Authors of publication: Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7198
• a: 10.5486 ± 0.0001 Å
• b: 10.5395 ± 0.0001 Å
• c: 13.1045 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1456.92 ± 0.03 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: 0.0269
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No