Information card for entry 7118926

Structure parameters

• Formula: C20 H19 N O3 S
• Calculated formula: C20 H19 N O3 S
• SMILES: C1(=O)N(CCO1)C(=O)C(=C(C)\c1ccccc1)\Sc1ccc(cc1)C
• Title of publication: Formation of α-chalcogenyl acrylamides through unprecedented chalcogen-mediated metal-free oxyfunctionalization of ynamides with DMSO as an oxidant.
• Authors of publication: Huang, Hai; Tang, Luning; Liu, Qi; Xi, Yang; He, Guangke; Zhu, Hongjun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5605 - 5608
• a: 7.326 ± 0.005 Å
• b: 10.134 ± 0.007 Å
• c: 12.489 ± 0.008 Å
• α: 80.774 ± 0.011°
• β: 82.54 ± 0.012°
• γ: 77.77 ± 0.011°
• Cell volume: 890 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No