Information card for entry 4133044

Structure parameters

• Formula: C28 H28 Cl N O2
• Calculated formula: C28 H28 Cl N O2
• SMILES: ClC(=C1\c2ccccc2C(=O)N1)\C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
• 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: 37.321 ± 0.007 Å
• b: 7.449 ± 0.0015 Å
• c: 16.822 ± 0.003 Å
• α: 90°
• β: 101.13 ± 0.03°
• γ: 90°
• Cell volume: 4588.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.67 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No