Information card for entry 4036341

Structure parameters

• Formula: C17 H18 N2 O3 S
• Calculated formula: C17 H18 N2 O3 S
• SMILES: S(=O)(=O)(N(c1ccc(cc1)/C=C/C#N)C)c1ccc(cc1)C.O
• Title of publication: Lewis Acid Mediated Tandem Reaction of Propargylic Alcohols with Hydroxylamine Hydrochloride To Give α,β-Unsaturated Amides and Alkenyl Nitriles.
• Authors of publication: Han, Ya-Ping; Song, Xian-Rong; Qiu, Yi-Feng; Hao, Xin-Hua; Wang, Jia; Wu, Xin-Xing; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9200 - 9207
• a: 12.5145 ± 0.0008 Å
• b: 15.6544 ± 0.001 Å
• c: 9.2215 ± 0.0005 Å
• α: 90°
• β: 91.271 ± 0.005°
• γ: 90°
• Cell volume: 1806.11 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1682
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2961
• Weighted residual factors for all reflections included in the refinement: 0.3586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No