Information card for entry 4034967

Structure parameters

• Formula: C29 H26 N2 O7 S
• Calculated formula: C29 H26 N2 O7 S
• SMILES: S1(=O)(=O)O[C@H](C(=N1)c1ccc(OC)cc1)[C@]1(c2ccccc2N(C1=O)Cc1ccccc1)C(=C)C(=O)OCC.S1(=O)(=O)O[C@@H](C(=N1)c1ccc(OC)cc1)[C@@]1(c2ccccc2N(C1=O)Cc1ccccc1)C(=C)C(=O)OCC
• 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: 12.3588 ± 0.0005 Å
• b: 10.2111 ± 0.0004 Å
• c: 21.733 ± 0.0009 Å
• α: 90°
• β: 90.322 ± 0.003°
• γ: 90°
• Cell volume: 2742.59 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No