Information card for entry 4128110

Structure parameters

• Formula: C33 H35 Cl Ir N3 O3
• Calculated formula: C33 H35 Cl Ir N3 O3
• SMILES: [Ir]12345(Cl)([n]6cccc7cccc(N1C(=O)[C@@H](N1C(=O)c8ccccc8C1=O)C(C)(C)C)c67)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Iridium-Catalyzed Enantioselective C(sp³)-H Amidation Controlled by Attractive Noncovalent Interactions.
• Authors of publication: Wang, Hao; Park, Yoonsu; Bai, Ziqian; Chang, Sukbok; He, Gang; Chen, Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 7194 - 7201
• a: 14.374 ± 0.003 Å
• b: 20.416 ± 0.004 Å
• c: 20.775 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6097 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No