Information card for entry 4037841

Structure parameters

• Formula: C24 H19 O4 S3
• Calculated formula: C24 H19 O4 S3
• SMILES: s1ccc(c1)C1OC(=CC(=O)C=1)[C@@]1(SCCS[C@@H]1C#Cc1ccccc1)C(=O)OCC.s1ccc(c1)C1OC(=CC(=O)C=1)[C@]1(SCCS[C@H]1C#Cc1ccccc1)C(=O)OCC
• Title of publication: Regioselective Reversal Cyclization To Access either Eight-Membered Sulfur-Containing Heterocycle-Fused γ-Pyrones or 2-(1,4-Dithianyl)-4-pyrones from the Same Precursors.
• Authors of publication: Tang, Ling; Yang, Qin; Zhang, Jianfang; Deng, Guisheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.3222 ± 0.0002 Å
• b: 13.4523 ± 0.0004 Å
• c: 16.5443 ± 0.0004 Å
• α: 102.351 ± 0.003°
• β: 100.885 ± 0.003°
• γ: 94.385 ± 0.003°
• Cell volume: 1339.72 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No