Information card for entry 1553521

Structure parameters

• Common name: (Ph-CH3)-S-[Ph(OCH3)3]
• Formula: C16 H18 O3 S
• Calculated formula: C16 H18 O3 S
• SMILES: S(c1ccc(cc1)C)c1cc(OC)c(OC)c(OC)c1
• Title of publication: Nickel-catalyzed direct formation of the C‒S bonds of aryl sulfides from arylsulfonyl chlorides and aryl iodides using Mn as a reducing agent
• Authors of publication: Wang, Yang; Zhang, Xiaofeng; Liu, Haixiong; Chen, Hui; Huang, Deguang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 31
• a: 6.9478 ± 0.0005 Å
• b: 9.1969 ± 0.0005 Å
• c: 11.8012 ± 0.001 Å
• α: 82.206 ± 0.006°
• β: 81.643 ± 0.007°
• γ: 75.22 ± 0.006°
• Cell volume: 717.55 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No