Information card for entry 1517178

Structure parameters

• Formula: C22 H19 Cl N2 O2 S
• Calculated formula: C22 H19 Cl N2 O2 S
• SMILES: Clc1ccc([C@]2(NS(=O)(=O)N=C2c2ccc(C)cc2)c2ccc(C)cc2)cc1
• Title of publication: Rhodium-catalyzed highly enantioselective arylation of cyclic diketimines: efficient synthesis of chiral tetrasubstituted 1,2,5-thiadiazoline 1,1-dioxides.
• Authors of publication: Wang, Hui; Li, Yi; Xu, Ming-Hua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3962 - 3965
• a: 10.0479 ± 0.0008 Å
• b: 10.4624 ± 0.0008 Å
• c: 10.6624 ± 0.0008 Å
• α: 93.078 ± 0.004°
• β: 90.52 ± 0.004°
• γ: 118.662 ± 0.004°
• Cell volume: 981.34 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No