Information card for entry 7158116

Structure parameters

• Formula: C68 H36 F4 O8 S8
• Calculated formula: C68 H36 F4 O8 S8
• Title of publication: Synthesis of biologically active fused 1,4-oxathiin derivatives from 4-hydroxydithiocoumarins, arylacetylenes and dimethyl sulfoxide by Cu(i)-catalyzed C-H functionalization and cross-dehydrogenative C-S coupling reactions.
• Authors of publication: Mondal, Santa; Yashmin, Sabina; Ali, Rashid; Soundaram, R.; Ghosh, Siddhartha S.; Khan, Abu Taleb
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 26
• Pages of publication: 5818 - 5826
• a: 14.147 ± 0.002 Å
• b: 5.4814 ± 0.0008 Å
• c: 18.975 ± 0.003 Å
• α: 90°
• β: 109.36 ± 0.004°
• γ: 90°
• Cell volume: 1388.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.648
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No