Information card for entry 7159517

Structure parameters

• Formula: C23 H18 O2 S
• Calculated formula: C23 H18 O2 S
• SMILES: S1c2ccccc2[C@](O)([C@H]2[C@@H]1c1c(c3ccccc3C2=O)cccc1)C
• Title of publication: CPA-catalyzed asymmetric domino thia-Michael/aldol reactions for simultaneous chiral center and axial chirality formation.
• Authors of publication: Wang, Xilong; Luo, Yu; Zhao, Jiaji; Luo, Shuang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 6697 - 6701
• a: 10.3685 ± 0.0001 Å
• b: 10.752 ± 0.0001 Å
• c: 15.8732 ± 0.0001 Å
• α: 90°
• β: 99.443 ± 0.001°
• γ: 90°
• Cell volume: 1745.6 ± 0.03 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No