Information card for entry 7159495

Structure parameters

• Formula: C29 H23 Cl4 N O7
• Calculated formula: C29 H23 Cl4 N O7
• SMILES: Clc1ccc(Nc2c3COC(=O)c3c(c3cc4OCOc4cc23)c2cc(OC)c(OC)c(OC)c2)cc1.ClC(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: 5.7924 ± 0.0003 Å
• b: 11.1413 ± 0.0005 Å
• c: 12.024 ± 0.0006 Å
• α: 110.796 ± 0.002°
• β: 90.433 ± 0.002°
• γ: 91.711 ± 0.002°
• Cell volume: 724.95 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No