Information card for entry 7129367

Structure parameters

• Formula: C25 H18 O3 S
• Calculated formula: C25 H18 O3 S
• SMILES: c1cccc2c1c1c([C@@H]([C@H](C(=O)O1)CC(=O)c1ccccc1)c1ccccc1)s2
• 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: 9.1738 ± 0.0002 Å
• b: 11.5881 ± 0.0002 Å
• c: 18.4905 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.67 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No