Information card for entry 7159592

Structure parameters

• Formula: C23 H18 F6 O S2
• Calculated formula: C23 H18 F6 O S2
• SMILES: S(C(=C(\C(=C/OC(C#C)(C)C)C(F)(F)F)C(F)(F)F)Sc1ccccc1)c1ccccc1
• Title of publication: Highly regio- and stereocontrolled preparation of α-(trifluoromethyl)-β-(phenylthio) enamines by the hydroamination of <i>in situ</i>-synthesized 1-(trifluoromethyl)-2-(phenylthio)ethyne.
• Authors of publication: Koga, Akihiro; Matsuda, Maki; Tanaka, Rin; Endo, Minami; Yamada, Yasunori; Hanamoto, Takeshi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 42
• Pages of publication: 8528 - 8534
• a: 9.7989 ± 0.0014 Å
• b: 15.076 ± 0.002 Å
• c: 15.426 ± 0.002 Å
• α: 89.51 ± 0.005°
• β: 83.259 ± 0.004°
• γ: 86.852 ± 0.004°
• Cell volume: 2259.7 ± 0.5 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No