Information card for entry 1546771

Structure parameters

• Formula: C17 H13 F3 O2 S
• Calculated formula: C17 H13 F3 O2 S
• SMILES: S(c1c(cccc1)C(=O)O)C(=C\C(F)(F)F)/c1ccc(cc1)C
• Title of publication: Iron-Catalyzed Intermolecular Hydrothiolation of Internal Alkynes with Thiosalicylic Acids, and Sequential Intramolecular Cyclization Reaction.
• Authors of publication: Sonehara, Taro; Murakami, Shogo; Yamazaki, Sae; Kawatsura, Motoi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4299 - 4302
• a: 6.195 ± 0.0019 Å
• b: 9.868 ± 0.003 Å
• c: 13.376 ± 0.004 Å
• α: 77.035 ± 0.017°
• β: 85.51 ± 0.03°
• γ: 89.77 ± 0.03°
• Cell volume: 794.3 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No