Information card for entry 7158586

Structure parameters

• Formula: C28 H27 N3 O8 S
• Calculated formula: C28 H27 N3 O8 S
• SMILES: S(=O)(=O)(N1[C@H]2N(OCc3ccccc3)C(=O)[C@H](CC(=O)OCC)[C@@]2(N(=O)=O)c2c1cccc2)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H]2N(OCc3ccccc3)C(=O)[C@@H](CC(=O)OCC)[C@]2(N(=O)=O)c2ccccc12)c1ccc(C)cc1
• Title of publication: Base-controlled dearomative [3+2] cycloadditions between 3-nitro-indoles and fumaric acid amide esters
• Authors of publication: Tian, Heng-Zhi; Wu, Sheng-Feng; Zhuang, Guo-Wei; Lin, Guo-Qiang; Sun, Xing-Wen
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 23.154 ± 0.0014 Å
• b: 10.2807 ± 0.0006 Å
• c: 24.2524 ± 0.0015 Å
• α: 90°
• β: 111.897 ± 0.002°
• γ: 90°
• Cell volume: 5356.5 ± 0.6 ų
• Cell temperature: 197 ± 2 K
• Ambient diffraction temperature: 197 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No