Information card for entry 7248181

Structure parameters

• Chemical name: (R)-2-cyclohexyl-2-(p-tolylthio)ethyl 3,5-dinitrobenzoate
• Formula: C22 H24 N2 O6 S
• Calculated formula: C22 H24 N2 O6 S
• Title of publication: Iodine-enabled organoelectrocatalysis: enantioselective cross dehydrogenative coupling of sulfides and aldehydes
• Authors of publication: Wang, Zhen; Gausmann, Marcel; Dickoff, Jan-Hendrik; Christmann, Mathias
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 2546 - 2551
• a: 12.34031 ± 0.00009 Å
• b: 7.13358 ± 0.00005 Å
• c: 24.66536 ± 0.00018 Å
• α: 90°
• β: 101.406 ± 0.0003°
• γ: 90°
• Cell volume: 2128.42 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No