Information card for entry 4133043

Structure parameters

• Formula: C13 H10 Cl N O
• Calculated formula: C13 H10 Cl N O
• SMILES: Cl/C(=C\1CCC(=O)N1)C#Cc1ccccc1
• 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: 7.103 ± 0.0014 Å
• b: 7.171 ± 0.0014 Å
• c: 22.409 ± 0.004 Å
• α: 94.46 ± 0.03°
• β: 96.95 ± 0.03°
• γ: 98.47 ± 0.03°
• Cell volume: 1115.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0783
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No