Information card for entry 7159180

Structure parameters

• Formula: C20 H19 Cl O4 S
• Calculated formula: C20 H19 Cl O4 S
• SMILES: Cc1ccc(cc1)SC(=O)[C@@H]([C@](C(=O)OC)(/C=C/c1ccccc1)O)Cl.Cc1ccc(cc1)SC(=O)[C@H]([C@@](C(=O)OC)(/C=C/c1ccccc1)O)Cl
• Title of publication: Access to functionalized 2-pyrones through cascade reactions of α-halothioesters involving DBU-derived ammonium ylides.
• Authors of publication: Chen, Liying; Di, Huiming; Liu, Jian; Zhang, Jinfeng; Wang, Bingfu; Jin, Hui; Zhang, Lixin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3756 - 3760
• a: 23.313 ± 0.013 Å
• b: 7.937 ± 0.004 Å
• c: 21.274 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3936 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.273
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No