Information card for entry 1572082

Structure parameters

• Formula: C38 H36 O6 S
• Calculated formula: C38 H36 O6 S
• SMILES: S(=O)(=O)(Oc1cc2ccc(cc2cc1)COC(=O)C(=C(\C)[C@@H](C)c1ccc(OC)cc1)\Cc1ccccc1)c1ccc(C)cc1
• Title of publication: Stereoselective benzylic C(sp³)-H alkenylation enabled by metallaphotoredox catalysis.
• Authors of publication: Li, Yantao; Bai, Haonan; Gao, Qi; Liu, Kai; Han, Jie; Li, Weipeng; Zhu, Chengjian; Xie, Jin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 12511 - 12516
• a: 6.187 ± 0.0017 Å
• b: 8.034 ± 0.002 Å
• c: 65.131 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3237.4 ± 1.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No