Information card for entry 1568962

Structure parameters

• Formula: C31 H23 N O5 S
• Calculated formula: C31 H23 N O5 S
• SMILES: S1c2ccc(N(=O)=O)cc2C(=O)[C@@]([C@H]1c1ccccc1)(CC=C=Cc1ccc2ccccc2c1)C(=O)OC
• Title of publication: Palladium-catalyzed asymmetric allenylic alkylation: construction of multiple chiral thiochromanone derivatives.
• Authors of publication: Liu, Li-Xia; Bai, Yu-Qing; Li, Xiang; Yu, Chang-Bin; Zhou, Yong-Gui
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5477 - 5482
• a: 6.8379 ± 0.0003 Å
• b: 16.3952 ± 0.0005 Å
• c: 22.7541 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2550.93 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No