Information card for entry 4131206

Structure parameters

• Formula: C22 H27 Cl N4 O3
• Calculated formula: C22 H27 Cl N4 O3
• SMILES: Clc1c2cnn(c2cc(N(C(=O)OC(C)(C)C)Cc2ncc(c(OC)c2C)C)c1)C
• Title of publication: Ligand Promoted meta-C-H Chlorination of Anilines and Phenols.
• Authors of publication: Shi, Hang; Wang, Peng; Suzuki, Shin; Farmer, Marcus E.; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 45
• Pages of publication: 14876 - 14879
• a: 14.7646 ± 0.0004 Å
• b: 8.9396 ± 0.0002 Å
• c: 16.5413 ± 0.0004 Å
• α: 90°
• β: 90.091 ± 0.001°
• γ: 90°
• Cell volume: 2183.28 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0382
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No