Information card for entry 4135475

Structure parameters

• Formula: C21 H15 Br2 N O3 S
• Calculated formula: C21 H15 Br2 N O3 S
• Title of publication: Asymmetric Intramolecular Dearomatization of Nonactivated Arenes with Ynamides for Rapid Assembly of Fused Ring System under Silver Catalysis
• Authors of publication: Ito, Tsubasa; Harada, Shingo; Homma, Haruka; Takenaka, Hiroki; Hirose, Shumpei; Nemoto, Tetsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.75499 ± 0.00015 Å
• b: 10.0036 ± 0.0002 Å
• c: 28.9 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1952.89 ± 0.08 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No