Information card for entry 1543000

Structure parameters

• Formula: C21 H15 N S2
• Calculated formula: C21 H15 N S2
• SMILES: s1c(nc2c1cccc2)/C=C(Sc1ccccc1)/c1ccccc1
• 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: 9.1755 ± 0.0006 Å
• b: 10.6216 ± 0.0006 Å
• c: 10.7652 ± 0.0006 Å
• α: 116.93 ± 0.002°
• β: 104.318 ± 0.002°
• γ: 98.249 ± 0.002°
• Cell volume: 865.79 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No