Information card for entry 1568287

Structure parameters

• Formula: C28 H25 N O3 S
• Calculated formula: C28 H25 N O3 S
• Title of publication: Diastereodivergent <i>cis</i>- and <i>trans</i>-fused [4 + 2] annulations of cyclic 1,3-dienes and 1-azadienes <i>via</i> ligand-controlled palladium catalysis.
• Authors of publication: Hu, Yuan; Huang, Jin-Yu; Yan, Ru-Jie; Chen, Zhi-Chao; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1896 - 1901
• a: 11.6139 ± 0.0007 Å
• b: 13.4764 ± 0.001 Å
• c: 14.9925 ± 0.001 Å
• α: 92.051 ± 0.003°
• β: 93.362 ± 0.003°
• γ: 94.406 ± 0.003°
• Cell volume: 2333.7 ± 0.3 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.139
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No