Information card for entry 4128109

Structure parameters

• Formula: C10 H10 I N O
• Calculated formula: C10 H10 I N O
• SMILES: Ic1ccc([C@H]2NC(=O)CC2)cc1
• 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: 4.6221 ± 0.0009 Å
• b: 7.3099 ± 0.0015 Å
• c: 29.54 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 998.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No