Information card for entry 4037840

Structure parameters

• Formula: C26 H22 O4 S2
• Calculated formula: C26 H22 O4 S2
• SMILES: S1[C@@H](C#Cc2ccccc2)C2=C(OC(=CC2=O)c2ccccc2)[C@@H](SCC1)C(=O)OCC.S1[C@H](C#Cc2ccccc2)C2=C(OC(=CC2=O)c2ccccc2)[C@H](SCC1)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: 7.8723 ± 0.0007 Å
• b: 11.7079 ± 0.0008 Å
• c: 12.5625 ± 0.0009 Å
• α: 96.684 ± 0.006°
• β: 91.881 ± 0.007°
• γ: 101.786 ± 0.007°
• Cell volume: 1123.84 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0822
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No