Information card for entry 7131312

Structure parameters

• Formula: C23 H26 N2 O4 S
• Calculated formula: C23 H26 N2 O4 S
• SMILES: S(c1ccccc1)C(CC=C)(C(=N\NC(=O)OCc1ccccc1)\C)C(=O)OCC
• Title of publication: Catalytic [2,3]-sigmatropic rearrangement of sulfonium ylides derived from azoalkenes: non-carbenoid Doyle-Kirmse reaction.
• Authors of publication: Yang, Fu-Yuan; Han, Tian-Jiao; Jia, Shi-Kun; Wang, Min-Can; Mei, Guang-Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 21
• Pages of publication: 3107 - 3110
• a: 11.894 ± 0.0008 Å
• b: 13.8863 ± 0.0006 Å
• c: 14.5801 ± 0.0009 Å
• α: 90°
• β: 108.178 ± 0.007°
• γ: 90°
• Cell volume: 2287.9 ± 0.2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No