Information card for entry 7160834

Structure parameters

• Formula: C22 H26 O6 S
• Calculated formula: C22 H26 O6 S
• Title of publication: Reactivity study of 4-hydroxy-2<i>H</i>-chromene-2-thiones with symmetrical 1,4-acetylene dicarboxylates and methyl propiolate using ytterbium(III) triflate as catalyst: stereoselective synthesis of substituted fumarate and (<i>Z</i>) acrylate derivatives.
• Authors of publication: Sk, Eman Ali; Khan, Abu Taleb
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 45
• Pages of publication: 10336 - 10344
• a: 11.1757 ± 0.0006 Å
• b: 7.6127 ± 0.0004 Å
• c: 26.423 ± 0.0015 Å
• α: 90°
• β: 100.954 ± 0.002°
• γ: 90°
• Cell volume: 2207 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No