Information card for entry 7243842

Structure parameters

• Formula: C23 H22 I N O4
• Calculated formula: C23 H22 I N O4
• SMILES: IC[C@@H]1CC(C[C@@]21c1ccccc1N=C2c1ccccc1)(C(=O)OC)C(=O)OC.IC[C@H]1CC(C[C@]21c1ccccc1N=C2c1ccccc1)(C(=O)OC)C(=O)OC
• Title of publication: I2-induced cascade cyclization and dearomatization of indoles for the highly efficient synthesis of iodinated and vinylic spiroindolenines
• Authors of publication: Wei, Xiaohui; Liang, Xuewu; Li, Yazhou; Liu, Qi; Liu, Xuyi; Zhou, Yu; Liu, Hong
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 9165 - 9171
• a: 15.4121 ± 0.0006 Å
• b: 8.5604 ± 0.0003 Å
• c: 15.8404 ± 0.0006 Å
• α: 90°
• β: 98.365 ± 0.001°
• γ: 90°
• Cell volume: 2067.65 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0244
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No