Information card for entry 7129228

Structure parameters

• Formula: C17 H16 Cl N O3 S
• Calculated formula: C17 H16 Cl N O3 S
• SMILES: Cl/C=C(C(=O)N(S(=O)(=O)c1ccc(cc1)C)C)/c1ccccc1
• Title of publication: Electrochemical oxidative Z-selective C(sp2)–H chlorination of acrylamides
• Authors of publication: Harnedy, James; Hareram, Mishra Deepak; Tizzard, Graham J.; Coles, Simon J.; Morrill, Louis C.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.7344 ± 0.0004 Å
• b: 8.9409 ± 0.0004 Å
• c: 10.7084 ± 0.0003 Å
• α: 80.648 ± 0.003°
• β: 88.789 ± 0.003°
• γ: 84.471 ± 0.004°
• Cell volume: 821.29 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0687
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No