Information card for entry 4033850

Structure parameters

• Formula: C18 H21 N O2 S3
• Calculated formula: C18 H21 N O2 S3
• SMILES: C(C(c1ccccc1)SC(=S)N(C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Regioselective Synthesis of Sulfonyl-Containing Benzyl Dithiocarbamates through Copper-Catalyzed Thiosulfonylation of Styrenes.
• Authors of publication: Lai, Miao; Wu, Zhiyong; Li, Shi-Jun; Wei, Donghui; Zhao, Mingqin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11135 - 11149
• a: 19.4211 ± 0.0006 Å
• b: 5.90419 ± 0.00018 Å
• c: 16.3745 ± 0.0005 Å
• α: 90°
• β: 91.651 ± 0.003°
• γ: 90°
• Cell volume: 1876.82 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0586
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No