Information card for entry 7160568

Structure parameters

• Formula: C27 H22 Cl2 O S2
• Calculated formula: C27 H22 Cl2 O S2
• Title of publication: Base-promoted [4 + 2] cycloaddition of alkynyl 1,3-dithianes and chalcones to access highly substituted pyran derivatives.
• Authors of publication: Zheng, Yi; Li, Rui-Peng; Gong, Xiaomeng; Xu, Xiangrong; Tang, Shouchu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 6209 - 6213
• a: 14.4331 ± 0.0002 Å
• b: 17.0683 ± 0.0003 Å
• c: 20.0983 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4951.19 ± 0.13 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No