Information card for entry 7155719

Structure parameters

• Formula: C29 H27 Cl N O3 S2
• Calculated formula: C29 H27 Cl N O3 S2
• SMILES: Clc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](Sc2ccc(cc2)C)C(=O)c2ccccc2)cc1.Clc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](Sc2ccc(cc2)C)C(=O)c2ccccc2)cc1
• Title of publication: Intermolecular Sulfenoamination of Alkenes with Sulfonylamides and N-Sulfanylsuccinimides to Access beta-Sulfonylamino Sulfides and Dihydrobenzothiazines
• Authors of publication: Liu, Tao; Tian, Jun; Gao, Wenchao; Chang, Hong hong; Liu, Qiang; Li, Xing; Wei, Wen long
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.7451 ± 0.0004 Å
• b: 24.1196 ± 0.0008 Å
• c: 10.5407 ± 0.0004 Å
• α: 90°
• β: 100.488 ± 0.001°
• γ: 90°
• Cell volume: 2686.17 ± 0.17 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.0913
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No