Information card for entry 7132591

Structure parameters

• Formula: C24 H20 Br3 N3 O3 S
• Calculated formula: C24 H19 Br3 N3 O3 S
• 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: 10.8989 ± 0.0007 Å
• b: 11.4714 ± 0.0007 Å
• c: 11.6523 ± 0.0008 Å
• α: 66.814 ± 0.002°
• β: 72.69 ± 0.002°
• γ: 71.71 ± 0.002°
• Cell volume: 1246 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No