Information card for entry 1567732

Structure parameters

• Formula: C27 H28 N2 O4 S2
• Calculated formula: C27 H28 N2 O4 S2
• Title of publication: Formal nucleophilic pyrrolylmethylation via palladium-based auto-tandem catalysis: switchable regiodivergent synthesis and remote chirality transfer
• Authors of publication: Chen, Zhi; Li, Yu-Fan; Tan, Shun-Zhong; Ouyang, Qin; Chen, Zhi-Chao; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12433 - 12439
• a: 9.4288 ± 0.0003 Å
• b: 10.4362 ± 0.0003 Å
• c: 26.2815 ± 0.0007 Å
• α: 90°
• β: 96.065 ± 0.003°
• γ: 90°
• Cell volume: 2571.65 ± 0.13 ų
• Cell temperature: 296.87 ± 0.12 K
• Ambient diffraction temperature: 296.87 ± 0.12 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: 0.0749
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No