Information card for entry 4129804

Structure parameters

• Formula: C21 H18 N2 O S
• Calculated formula: C21 H18 N2 O S
• SMILES: S1c2c(OC)cccc2Nc2c(c3c1cccc3)cccc2.N#CC
• Title of publication: Direct thioamination of arynes via reaction with sulfilimines and migratory N-arylation.
• Authors of publication: Yoshida, Suguru; Yano, Takahisa; Misawa, Yoshihiro; Sugimura, Yasuyuki; Igawa, Kazunobu; Shimizu, Shigeomi; Tomooka, Katsuhiko; Hosoya, Takamitsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 44
• Pages of publication: 14071 - 14074
• a: 14.654 ± 0.003 Å
• b: 7.559 ± 0.002 Å
• c: 31.389 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3476.9 ± 1.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No