Information card for entry 4034965

Structure parameters

• Formula: C56 H48 N4 O12 S2
• Calculated formula: C56 H48 N4 O12 S2
• SMILES: c12ccccc1C1=C[C@@]3([C@H](CN1S(=O)(=O)O2)C(=O)OCC)C(=O)N(c1c3cccc1)Cc1ccccc1.c12ccccc1C1=C[C@]3([C@@H](CN1S(=O)(=O)O2)C(=O)OCC)C(=O)N(c1c3cccc1)Cc1ccccc1
• Title of publication: Stereoselective Synthesis of 3,3-Disubstituted Oxindoles and Spirooxindoles via Allylic Alkylation of Morita-Baylis-Hillman Carbonates of Isatins with Cyclic Sulfamidate Imines Catalyzed by DABCO.
• Authors of publication: Arupula, Sanjeeva K.; Guin, Soumitra; Yadav, Anubha; Mobin, Shaikh M.; Samanta, Sampak
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2660 - 2675
• a: 9.1196 ± 0.0007 Å
• b: 10.5626 ± 0.0007 Å
• c: 25.628 ± 0.004 Å
• α: 87.5 ± 0.009°
• β: 89.642 ± 0.009°
• γ: 81.926 ± 0.006°
• Cell volume: 2441.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No