Information card for entry 7154498

Structure parameters

• Chemical name: 2-(4-Methylbenzenesulfonyl)-6-methyl-N-(5-(4-methylbenzenesulfonyl)quinolin-8-yl)benzamide
• Formula: C31 H26 N2 O5 S2
• Calculated formula: C31 H26 N2 O5 S2
• SMILES: S(=O)(=O)(c1c(C(=O)Nc2ccc(S(=O)(=O)c3ccc(cc3)C)c3cccnc23)c(ccc1)C)c1ccc(cc1)C
• Title of publication: Nickel-catalyzed synthesis of diarylsulfides and sulfones via C-H bond functionalization of arylamides.
• Authors of publication: Reddy, Vutukuri Prakash; Qiu, Renhua; Iwasaki, Takanori; Kambe, Nobuaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6803 - 6813
• a: 10.2496 ± 0.00019 Å
• b: 10.78136 ± 0.00019 Å
• c: 13.5184 ± 0.0003 Å
• α: 65.7836 ± 0.001°
• β: 78.6515 ± 0.0011°
• γ: 89.8471 ± 0.0012°
• Cell volume: 1330.66 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No