Information card for entry 4036092

Structure parameters

• Formula: C25 H30 N2 O5 S
• Calculated formula: C25 H30 N2 O5 S
• SMILES: S(=O)(=O)(N(C(=O)C(=C1\c2c(N(C)C1=O)cccc2)\CCCCC)CCO)c1ccc(cc1)C
• Title of publication: Zinc-Catalyzed Alkyne-Carbonyl Metathesis of Ynamides with Isatins: Stereoselective Access to Fully Substituted Alkenes.
• Authors of publication: Ao, Chaoqun; Yang, Xiaohan; Jia, Shikun; Xu, Xinfang; Yuan, Yanqiu; Zhang, Dan; Hu, Wenhao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.0934 ± 0.0001 Å
• b: 10.189 ± 0.0001 Å
• c: 27.8072 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2293.08 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No