Information card for entry 7129368

Structure parameters

• Formula: C38 H29 F N2 O5 S
• Calculated formula: C38 H29 F N2 O5 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2OC(=O)[C@](NC(=O)c3ccc(F)cc3)([C@@H](c12)c1ccccc1)Cc1ccccc1)c1ccc(cc1)C
• 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: 12.9471 ± 0.0004 Å
• b: 19.2285 ± 0.0004 Å
• c: 13.933 ± 0.0004 Å
• α: 90°
• β: 111.418 ± 0.004°
• γ: 90°
• Cell volume: 3229.12 ± 0.18 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: 0.0645
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No