Information card for entry 4124817

Structure parameters

• Formula: C26 H23 Cl2 N O3 S
• Calculated formula: C26 H23 Cl2 N O3 S
• SMILES: Clc1cc(Cl)c(c(c1)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccccc1)C=O
• Title of publication: Ligand-Controlled Divergent C-H Functionalization of Aldehydes with Enynes by Cobalt Catalysts.
• Authors of publication: Santhoshkumar, Rajagopal; Mannathan, Subramaniyan; Cheng, Chien-Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16116 - 16120
• a: 12.6725 ± 0.0008 Å
• b: 14.3011 ± 0.0008 Å
• c: 14.2357 ± 0.0009 Å
• α: 90°
• β: 112.077 ± 0.003°
• γ: 90°
• Cell volume: 2390.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No