Information card for entry 7061585

Structure parameters

• Chemical name: 3-(Ethyl-3?-(4-methylphenylsulfonyl)-propanoate-2?-yl)-3-hydroxy-1-methylindolin-2-one
• Formula: C21 H23 N O6 S
• Calculated formula: C21 H23 N O6 S
• SMILES: c1(ccc(cc1)S(=O)(=O)C[C@@H](C(=O)OCC)[C@@]1(c2ccccc2N(C)C1=O)O)C.c1(ccc(cc1)S(=O)(=O)C[C@H](C(=O)OCC)[C@]1(c2ccccc2N(C)C1=O)O)C
• Title of publication: Atom-economical, catalyst-free hydrosulfonation of densely functionalized alkenes: access to oxindole-containing sulfones
• Authors of publication: Dabaria, Kamlesh Kumar; Bai, Rekha; Jat, Pooja Kumari; Badsara, Satpal Singh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 27
• Pages of publication: 12905 - 12909
• a: 8.6303 ± 0.0007 Å
• b: 10.9269 ± 0.0009 Å
• c: 22.2548 ± 0.0018 Å
• α: 90°
• β: 92.664 ± 0.003°
• γ: 90°
• Cell volume: 2096.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No