Information card for entry 7132590

Structure parameters

• Formula: C24 H21 N3 O3 S
• Calculated formula: C24 H21 N3 O3 S
• SMILES: S(=O)(=O)(N1N2C=Nc3ccccc3[C@@H]2Oc2ccccc2[C@@H]1C=C)c1ccc(cc1)C.S(=O)(=O)(N1N2C=Nc3ccccc3[C@H]2Oc2ccccc2[C@H]1C=C)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: 8.0853 ± 0.0005 Å
• b: 10.9301 ± 0.0007 Å
• c: 13.3531 ± 0.0008 Å
• α: 104.791 ± 0.002°
• β: 92.638 ± 0.002°
• γ: 111.152 ± 0.002°
• Cell volume: 1051.52 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No