Information card for entry 7225578

Structure parameters

• Formula: C17 H11 F N2 S
• Calculated formula: C17 H11 F N2 S
• SMILES: s1c(Nc2c(F)cc(cc2)c2ccccc2)c(cc1)C#N
• Title of publication: Catalyst-Free and Selective Synthesis of 2-Aminothiophenes and 2-Amino-4,5-dihydrothiophenes from 4-Thiazolidinones in Water
• Authors of publication: Zeng, Fanxun; Liu, Pengjian; Li, Z.; Shao, Xusheng; Xu, Xiaoyong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.477 ± 0.0015 Å
• b: 8.6108 ± 0.0014 Å
• c: 10.4033 ± 0.0015 Å
• α: 105.09 ± 0.003°
• β: 96.643 ± 0.002°
• γ: 95.659 ± 0.003°
• Cell volume: 721.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No