Information card for entry 4514782

Structure parameters

• Formula: C43 H32 Cl2 N4 O
• Calculated formula: C43 H32 Cl2 N4 O
• SMILES: ClCCl.O(c1nc2c(cc1)ccc1c2nccc1)c1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1ccccc1
• Title of publication: Copper-Catalyzed Regioselective C‒H Amination of Phenol Derivatives with Assistance of Phenanthroline-Based Bidentate Auxiliary
• Authors of publication: Takamatsu, Kazutaka; Hayashi, Yoshihiro; Kawauchi, Susumu; Hirano, Koji; Miura, Masahiro
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5336
• a: 11.209 ± 0.008 Å
• b: 13.582 ± 0.007 Å
• c: 13.728 ± 0.008 Å
• α: 60.753 ± 0.017°
• β: 79.38 ± 0.02°
• γ: 76.89 ± 0.02°
• Cell volume: 1769.4 ± 1.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0941
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No