Information card for entry 4036093

Structure parameters

• Formula: C26 H23 Br N2 O5 S
• Calculated formula: C26 H23 Br N2 O5 S
• SMILES: Brc1cc2/C(=C(\c3ccccc3)C(=O)OCCNS(=O)(=O)c3ccc(cc3)C)C(=O)N(c2cc1)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: 9.7408 ± 0.0002 Å
• b: 10.3272 ± 0.0002 Å
• c: 13.5807 ± 0.0003 Å
• α: 107.572 ± 0.002°
• β: 95.879 ± 0.002°
• γ: 109.928 ± 0.002°
• Cell volume: 1191.86 ± 0.05 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No