Information card for entry 7129369

Structure parameters

• Formula: C31 H23 N O3 S
• Calculated formula: C31 H23 N O3 S
• SMILES: s1c2ccccc2c2OC(=O)[C@@](NC(=O)c3ccccc3)([C@H](c12)c1ccccc1)Cc1ccccc1
• 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: 10.0702 ± 0.0004 Å
• b: 11.9626 ± 0.0008 Å
• c: 12.1903 ± 0.0007 Å
• α: 117.754 ± 0.006°
• β: 91.918 ± 0.004°
• γ: 96.198 ± 0.004°
• Cell volume: 1286.11 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No