Information card for entry 7155148

Structure parameters

• Formula: C22 H21 N O5 S
• Calculated formula: C22 H21 N O5 S
• SMILES: c12ccccc1[C@@]1([C@H](C(=O)/C(=C\c3ccccc3)N1S2(=O)=O)CC)C(=O)OCC.c12ccccc1[C@]1([C@@H](C(=O)/C(=C\c3ccccc3)N1S2(=O)=O)CC)C(=O)OCC
• Title of publication: Stereoselective synthesis of cyclopentanone-fused benzosultams through Tomita zipper cyclization.
• Authors of publication: Ramachary, Dhevalapally B.; Krishna, Patoju M.; Reddy, T. Prabhakar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 6413 - 6416
• a: 9.7273 ± 0.0011 Å
• b: 13.2654 ± 0.0014 Å
• c: 15.7765 ± 0.0015 Å
• α: 90°
• β: 97.263 ± 0.004°
• γ: 90°
• Cell volume: 2019.4 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.069
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No