Information card for entry 7158588

Structure parameters

• Formula: C28 H26 N2 O6 S
• Calculated formula: C28 H26 N2 O6 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]1N(OCc1ccccc1)C(=O)C\2=C\C(=O)OCC)c1ccc(C)cc1.S(=O)(=O)(N1c2ccccc2[C@H]2[C@@H]1N(OCc1ccccc1)C(=O)C\2=C\C(=O)OCC)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: 10.2364 ± 0.0005 Å
• b: 11.9238 ± 0.0006 Å
• c: 11.9612 ± 0.0006 Å
• α: 107.241 ± 0.002°
• β: 105.874 ± 0.002°
• γ: 99.055 ± 0.002°
• Cell volume: 1295.2 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No