Information card for entry 7129370

Structure parameters

• Formula: C34 H29 N O5 S
• Calculated formula: C34 H29 N O5 S
• Title of publication: Catalytic asymmetric aromatizing inverse electron-demand [4+2] cycloaddition of 1-thioaurones and 1-azaaurones
• Authors of publication: Yuan, Shu-Pei; Dou, Pei-Hao; Jia, Yun-Qing; Zhao, Jian-Qiang; You, Yong; Wang, Zhen-Hua; Zhou, Ming-Qiang; Yuan, Weicheng
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 11.2382 ± 0.0004 Å
• b: 18.0725 ± 0.0007 Å
• c: 15.2764 ± 0.0005 Å
• α: 90°
• β: 94.28 ± 0.004°
• γ: 90°
• Cell volume: 3094.02 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No