Information card for entry 4133049

Structure parameters

• Formula: C23 H17 N O
• Calculated formula: C23 H17 N O
• SMILES: O=C1c2ccccc2/C(=C(\c2ccccc2)/C=C/c2ccccc2)N1
• 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: 7.406 ± 0.0015 Å
• b: 13.453 ± 0.003 Å
• c: 17.441 ± 0.003 Å
• α: 90°
• β: 90.02 ± 0.03°
• γ: 90°
• Cell volume: 1737.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.67 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No