Information card for entry 7118655

Structure parameters

• Chemical name: sulfamidate+acrylronitrile
• Formula: C11 H10 N2 O3 S
• Calculated formula: C11 H10 N2 O3 S
• SMILES: S1(=O)(=O)OC[C@@H]2N1[C@H](c1c2cccc1)CC#N.S1(=O)(=O)OC[C@H]2N1[C@@H](c1c2cccc1)CC#N
• Title of publication: Stereoselective synthesis of 1,3-disubstituted isoindolines via Rh(iii)-catalyzed tandem oxidative olefination-cyclization of 4-aryl cyclic sulfamidates.
• Authors of publication: Son, Se-Mi; Seo, Yeon Ji; Lee, Hyeon-Kyu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 23
• Pages of publication: 4286 - 4289
• a: 8.1628 ± 0.0002 Å
• b: 8.1111 ± 0.0001 Å
• c: 17.0276 ± 0.0003 Å
• α: 90°
• β: 90.533 ± 0.001°
• γ: 90°
• Cell volume: 1127.34 ± 0.04 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0416
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No