Information card for entry 4133045

Structure parameters

• Formula: C11 H10 Cl N O
• Calculated formula: C11 H10 Cl N O
• SMILES: Cl/C(=C1\NC(=O)CC1)c1ccccc1
• Title of publication: Ir(III)-Catalyzed Stereoselective Haloamidation of Alkynes Enabled by Ligand Participation.
• Authors of publication: Hong, Seung Youn; Son, Junsoo; Kim, Dongwook; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 39
• Pages of publication: 12359 - 12363
• a: 7.1224 ± 0.0008 Å
• b: 7.4835 ± 0.0008 Å
• c: 37.037 ± 0.004 Å
• α: 90°
• β: 94.938 ± 0.003°
• γ: 90°
• Cell volume: 1966.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No