Information card for entry 7155509

Structure parameters

• Formula: C28 H25 N O S
• Calculated formula: C28 H25 N O S
• SMILES: s1c(N2CCCCC2)c(cc1c1ccc(cc1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Synthesis of N,N-disubstituted 2-aminothiophenes by the cyclization of gem-difluoroalkenes with β-keto thioamides.
• Authors of publication: Zhang, Xuxue; Wu, Mingsheng; Zhang, Juan; Cao, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2436 - 2442
• a: 6.9949 ± 0.0009 Å
• b: 10.2229 ± 0.0014 Å
• c: 15.438 ± 0.002 Å
• α: 90°
• β: 95.443 ± 0.003°
• γ: 90°
• Cell volume: 1099 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0499
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No