Information card for entry 4023071

Structure parameters

• Formula: C22 H18 O2 S
• Calculated formula: C22 H18 O2 S
• SMILES: S(CC1=C(CCOC1=O)c1ccccc1)c1cc2c(cc1)cccc2
• Title of publication: Dramatic Effects of Ionic Liquids on the Palladium-Catalyzed Cyclocarbonylation of Enynols with Thiols
• Authors of publication: Hong Cao; Wen-Jing Xiao; Howard Alper
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8562 - 8564
• a: 5.7476 ± 0.0016 Å
• b: 10.267 ± 0.003 Å
• c: 29.264 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1726.8 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No