Information card for entry 1569660

Structure parameters

• Formula: C20 H27 Br N2 O2 S
• Calculated formula: C20 H27 Br N2 O2 S
• Title of publication: Copper-catalyzed propargylic C-H functionalization for allene syntheses.
• Authors of publication: Zhang, Dongjie; Fan, Junjie; Shi, Yaqi; Huang, Yankai; Fu, Chunling; Wu, Xiaoyan; Ma, Shengming
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9191 - 9196
• a: 8.3288 ± 0.0002 Å
• b: 22.8188 ± 0.0008 Å
• c: 10.9506 ± 0.0003 Å
• α: 90°
• β: 90.53 ± 0.002°
• γ: 90°
• Cell volume: 2081.11 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No