Information card for entry 1513242

Structure parameters

• Formula: C18 H15 F3 O2 S2
• Calculated formula: C18 H15 F3 O2 S2
• SMILES: C(c1ccc(cc1/C(=C(\c1ccccc1)O)C(=O)SC)SC)(F)(F)F
• 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: 7.6211 ± 0.0019 Å
• b: 9.961 ± 0.002 Å
• c: 12.646 ± 0.003 Å
• α: 102.593 ± 0.019°
• β: 106.1 ± 0.02°
• γ: 96.22 ± 0.02°
• Cell volume: 885.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0993
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No