Information card for entry 7117682

Structure parameters

• Formula: C23 H27 N O6 S
• Calculated formula: C23 H27 N O6 S
• SMILES: S(=O)(=O)(Nc1ccc(cc1C(=O)[C@@H]1CCO[C@H]1CC(=O)OCC)C)c1ccc(cc1)C.S(=O)(=O)(Nc1ccc(cc1C(=O)[C@H]1CCO[C@@H]1CC(=O)OCC)C)c1ccc(cc1)C
• Title of publication: Stereoselective synthesis of 2,3-disubstituted indoline, pyrrolidine and cyclic ether-fused 1,2-dihydroquinoline derivatives using alkyne iminium ion cyclization of vinylogous carbamates: switch of regioselectivity using an internal hydroxy group as a nucleophile
• Authors of publication: Santosh J. Gharpure; V. Prasath; Vinod Kumar
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13623
• a: 8.2174 ± 0.0011 Å
• b: 25.204 ± 0.004 Å
• c: 10.5671 ± 0.0016 Å
• α: 90°
• β: 95.161 ± 0.003°
• γ: 90°
• Cell volume: 2179.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0512
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No