Information card for entry 7132592

Structure parameters

• Formula: C26 H25 N3 O4 S
• Calculated formula: C26 H25 N3 O4 S
• SMILES: S(=O)(=O)(N1N2C=Nc3c([C@@H]2Oc2c([C@@H]1C=C)cccc2OCC)cccc3)c1ccc(cc1)C
• Title of publication: 4-Vinylbenzodioxinones as a new type of precursor for palladium-catalyzed (4+3) cycloaddition of azomethine imines.
• Authors of publication: Tang, Yi; Zhang, Rulei; Dong, Yujie; Yu, Songcheng; Wu, Yongjun; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 11
• Pages of publication: 1436 - 1439
• a: 10.5361 ± 0.0001 Å
• b: 17.81 ± 0.0002 Å
• c: 26.2442 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4924.67 ± 0.09 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: 0.0558
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No