Information card for entry 7154022

Structure parameters

• Formula: C17 H17 N O5 S
• Calculated formula: C17 H17 N O5 S
• SMILES: s1c(c(c(c1N(C)C)C(=O)c1ccccc1)C(=O)OC)C(=O)OC
• Title of publication: Direct synthesis of polysubstituted 2-aminothiophenes by Cu(ii)-catalyzed addition/oxidative cyclization of alkynoates with thioamides.
• Authors of publication: Ge, Li-Shi; Wang, Zheng-Lin; An, Xing-Lan; Luo, Xiaoyan; Deng, Wei-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 8473 - 8479
• a: 9.7645 ± 0.0009 Å
• b: 7.469 ± 0.0007 Å
• c: 11.4907 ± 0.0011 Å
• α: 90°
• β: 95.351 ± 0.002°
• γ: 90°
• Cell volume: 834.38 ± 0.14 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No