Information card for entry 4037379

Structure parameters

• Formula: C12 H6 Cl3 N3 O
• Calculated formula: C12 H6 Cl3 N3 O
• SMILES: Clc1cc2c(N(c3ncccn3)C(=O)C2(Cl)Cl)cc1
• 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: 12.794 ± 0.0011 Å
• b: 8.4331 ± 0.0007 Å
• c: 12.0362 ± 0.001 Å
• α: 90°
• β: 100.374 ± 0.001°
• γ: 90°
• Cell volume: 1277.39 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No