Information card for entry 1513243

Structure parameters

• Formula: C16 H13 F3 O S
• Calculated formula: C16 H13 F3 O S
• SMILES: c1c(ccc(c1CC(=O)c1ccccc1)C(F)(F)F)SC
• Title of publication: 1,3-Carbothiolation of 4-(Trifluoromethyl)-p-Quinols: A New Access to Functionalized (Trifluoromethyl)arenes.
• Authors of publication: Liu, Xiao; Pan, Ling; Dong, Jinhuan; Xu, Xianxiu; Zhang, Qian; Liu, Qun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6242 - 6245
• a: 9.275 ± 0.0003 Å
• b: 5.21 ± 0.0001 Å
• c: 30.144 ± 0.0008 Å
• α: 90°
• β: 92.211 ± 0.002°
• γ: 90°
• Cell volume: 1455.56 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No