Information card for entry 7131664

Structure parameters

• Chemical name: 2-(4-(tert-butyldisulfaneyl)-1-((3,5-difluorophenyl)sulfonyl)-4-methylpentan-2-yl)benzo[d]thiazole
• Formula: C23 H27 F2 N O2 S4
• Calculated formula: C23 H27 F2 N O2 S4
• SMILES: S(=O)(=O)(c1cc(F)cc(F)c1)CC(c1sc2ccccc2n1)CC(SSC(C)(C)C)(C)C
• Title of publication: Polysulfide synthesis <i>via</i> visible-light-induced heteroarene-migratory dithiosulfonylation reaction.
• Authors of publication: Wang, Baoxu; Hu, Zijing; Huang, Lu; Ren, Xiaorui; Gao, Qianwen; Wang, Xi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 47
• Pages of publication: 7247 - 7250
• a: 6.0073 ± 0.0002 Å
• b: 11.365 ± 0.0005 Å
• c: 18.1482 ± 0.0007 Å
• α: 99.599 ± 0.001°
• β: 90.858 ± 0.001°
• γ: 94.491 ± 0.001°
• Cell volume: 1217.44 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No