Information card for entry 7246419

Structure parameters

• Formula: C16 H19 N O3 S2
• Calculated formula: C16 H19 N O3 S2
• Title of publication: Electrochemically driven α-thiocarbamylation via a dehydrocoupling strategy of β-ketoesters with amines and CS2
• Authors of publication: Wang, Qian; Meng, Xiu-Jin; Tang, Hai-Tao; Pan, Ying-Ming; Duan, Wen-Gui; He, Mu-Xue
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 2572 - 2576
• a: 11.6432 ± 0.0002 Å
• b: 16.4149 ± 0.0002 Å
• c: 9.6857 ± 0.0002 Å
• α: 90°
• β: 113.866 ± 0.002°
• γ: 90°
• Cell volume: 1692.87 ± 0.06 ų
• Cell temperature: 294.5 ± 0.3 K
• Ambient diffraction temperature: 294.5 ± 0.3 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: 0.0636
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No