Information card for entry 7159496

Structure parameters

• Formula: C31 H25 Cl6 N O9
• Calculated formula: C31 H25 Cl6 N O9
• SMILES: COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2c(c2c1cc1c(c2)OCO1)/N=C/1C=CC(=O)C=C1OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: An I₂-DMSO catalytic manifold enabled aromatization for C-ring editing of podophyllotoxone.
• Authors of publication: Yuan, Peng; Liu, Rui; Zhu, Hui-Min; Liao, Zhixin; Xiang, Jia-Chen; Wu, An-Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 32
• Pages of publication: 6468 - 6473
• a: 23.6452 ± 0.0006 Å
• b: 12.0393 ± 0.0003 Å
• c: 24.3383 ± 0.0006 Å
• α: 90°
• β: 93.136 ± 0.002°
• γ: 90°
• Cell volume: 6918 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2709
• Weighted residual factors for all reflections included in the refinement: 0.3066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No