Information card for entry 4129806

Structure parameters

• Formula: C28 H26 N O3 S
• Calculated formula: C28 H26 N O3 S
• SMILES: S(c1c(OC)cccc1Nc1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C.OC
• 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: 14.4735 ± 0.0007 Å
• b: 9.4794 ± 0.0004 Å
• c: 17.0411 ± 0.0008 Å
• α: 90°
• β: 98.528 ± 0.007°
• γ: 90°
• Cell volume: 2312.19 ± 0.19 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No