Information card for entry 1568280

Structure parameters

• Formula: C32 H27 N O3 S
• Calculated formula: C32 H27 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: 13.2549 ± 0.0003 Å
• b: 11.5853 ± 0.0004 Å
• c: 17.1735 ± 0.0004 Å
• α: 90°
• β: 97.293 ± 0.002°
• γ: 90°
• Cell volume: 2615.86 ± 0.12 ų
• Cell temperature: 294.93 ± 0.1 K
• Ambient diffraction temperature: 294.93 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No