Information card for entry 7225577

Structure parameters

• Formula: C11 H10 N2 S
• Calculated formula: C11 H10 N2 S
• SMILES: S1CCC(=C1Nc1ccccc1)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: 9.3748 ± 0.0016 Å
• b: 7.8979 ± 0.0013 Å
• c: 26.98 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1997.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No