Information card for entry 7118928

Structure parameters

• Formula: C27 H29 N O3 S2
• Calculated formula: C27 H29 N O3 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)C(=O)/C(=C\CCC)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: 12.8698 ± 0.0016 Å
• b: 13.262 ± 0.0015 Å
• c: 15.0271 ± 0.0018 Å
• α: 90°
• β: 92.583 ± 0.004°
• γ: 90°
• Cell volume: 2562.2 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No