Information card for entry 4037378

Structure parameters

• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 N3 O3
• SMILES: O(C(=O)C)C1N(c2ncccn2)c2c(cccc2)C1=O
• Title of publication: Metal-Free Regioselective Hypervalent Iodine-Mediated C-2 and C-3 Difunctionalization of N-Substituted Indoles.
• Authors of publication: Xu, Dongdong; Sun, Wen-Wu; Xie, Yanli; Liu, Ji-Kai; Liu, Bin; Zhou, Yingbi; Wu, Bin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11081 - 11094
• a: 10.2007 ± 0.0014 Å
• b: 7.0368 ± 0.001 Å
• c: 17.31 ± 0.002 Å
• α: 90°
• β: 99.542 ± 0.002°
• γ: 90°
• Cell volume: 1225.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No