Information card for entry 7129280

Structure parameters

• Formula: C24 H25 N3 O3 S
• Calculated formula: C24 H25 N3 O3 S
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2c1cccc2)C=C)C(=O)n1nc(cc1C)C)c1ccc(C)cc1
• Title of publication: A cooperative Pd/Co catalysis for the asymmetric (4+2) cycloaddition of vinyl benzoxazinones with N-acylpyrazoles
• Authors of publication: Xiong, Wei; Jiang, Xuan; Zhang, Mao-Mao; Xiao, Wen-Jing; Lu, Liang-Qiu
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.45794 ± 0.00011 Å
• b: 11.87783 ± 0.00015 Å
• c: 22.4725 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2257.63 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No