Information card for entry 7129825

Structure parameters

• Formula: C32 H25 N O2 S
• Calculated formula: C32 H25 N O2 S
• SMILES: s1c(nc2O[C@H]([C@H]([C@@H](c12)c1ccccc1)c1ccccc1)CC(=O)c1ccccc1)c1ccccc1.s1c(nc2O[C@@H]([C@@H]([C@H](c12)c1ccccc1)c1ccccc1)CC(=O)c1ccccc1)c1ccccc1
• Title of publication: Organocatalytic inverse-electron-demand Diels–Alder reaction between 5-alkenyl thiazolones and β,γ-unsaturated carbonyl compounds
• Authors of publication: Yang, Kai-Xuan; Ji, Dong-Sheng; Zheng, Haixue; Gu, Yucheng; Xu, Peng-Fei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.37881 ± 0.0001 Å
• b: 10.99282 ± 0.00019 Å
• c: 26.0777 ± 0.0002 Å
• α: 95.4821 ± 0.001°
• β: 90.1949 ± 0.0008°
• γ: 109.333 ± 0.0013°
• Cell volume: 2523.63 ± 0.06 ų
• Cell temperature: 280 ± 0.2 K
• Ambient diffraction temperature: 280 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No