Information card for entry 4130818

Structure parameters

• Chemical name: C22H23ClNO2S2
• Formula: C22 H23 Cl N O2 S2
• Calculated formula: C22 H23 Cl N O2 S2
• SMILES: Clc1ccc(cc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](Sc1ccccc1)C.Clc1ccc(cc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Sc1ccccc1)C
• Title of publication: Rhodium-Catalyzed Regiodivergent Hydrothiolation of Allyl Amines and Imines.
• Authors of publication: Kennemur, Jennifer L.; Kortman, Gregory D.; Hull, Kami L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11914 - 11919
• a: 9.4658 ± 0.0004 Å
• b: 11.3757 ± 0.0004 Å
• c: 19.3517 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2083.79 ± 0.14 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 n b
• Hall space group symbol: P -2bc 2a
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No