Information card for entry 7244714

Structure parameters

• Chemical name: 2-(Benzylsulfonyl)-1-(4-nitrophenyl)ethan-1-one
• Formula: C15 H13 N O5 S
• Calculated formula: C15 H13 N O5 S
• SMILES: S(=O)(=O)(Cc1ccccc1)CC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Atom-economic synthesis of β-ketosulfones based on gold-catalyzed highly regioselective hydration of alkynylsulfones
• Authors of publication: Chikunova, Elena I.; Kukushkin, Vadim Yu.; Dubovtsev, Alexey Yu.
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 3314 - 3320
• a: 6.5529 ± 0.0001 Å
• b: 7.7286 ± 0.0001 Å
• c: 27.9324 ± 0.0002 Å
• α: 90°
• β: 93.449 ± 0.001°
• γ: 90°
• Cell volume: 1412.07 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No