Information card for entry 1543001

Structure parameters

• Formula: C16 H13 N O S2
• Calculated formula: C16 H13 N O S2
• SMILES: S(=O)(/C(=C\c1sc2c(n1)cccc2)c1ccccc1)C
• Title of publication: Palladium-Catalyzed Regio- and Stereoselective Carbothiolation of Terminal Alkynes with Azolyl Sulfides.
• Authors of publication: Iwasaki, Masayuki; Topolovčan, Nikola; Hu, Hao; Nishimura, Yugo; Gagnot, Glwadys; Na Nakorn, Rungsaeng; Yuvacharaskul, Ramida; Nakajima, Kiyohiko; Nishihara, Yasushi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1642 - 1645
• a: 11.33 ± 0.005 Å
• b: 7.224 ± 0.003 Å
• c: 17.293 ± 0.01 Å
• α: 90°
• β: 98.28 ± 0.02°
• γ: 90°
• Cell volume: 1400.6 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No