Information card for entry 4033351

Structure parameters

• Formula: C15 H19 N O7 S
• Calculated formula: C15 H19 N O7 S
• SMILES: s1c(c(N2CCOCC2)c(c1CC(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Synthesis of Polysubstituted 3-Aminothiophenes from Thioamides and Allenes via Tandem Thio-Michael Addition/Oxidative Annulation and 1,2-Sulfur Migration.
• Authors of publication: Han, Teng; Wang, Yu; Li, Hong-Liang; Luo, Xiaoyan; Deng, Wei-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1538 - 1542
• a: 6.1668 ± 0.0003 Å
• b: 20.6407 ± 0.001 Å
• c: 13.3138 ± 0.0007 Å
• α: 90°
• β: 97.77 ± 0.002°
• γ: 90°
• Cell volume: 1679.12 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No