Information card for entry 7154754

Structure parameters

• Formula: C27 H24 F3 N O4 S
• Calculated formula: C27 H24 F3 N O4 S
• SMILES: S([C@@H](c1c([nH]c(c1C(=O)OC)C(F)(F)F)c1ccccc1)c1ccccc1)(=O)(=O)c1ccc(cc1)C
• Title of publication: Selective synthesis of functionalized pyrroles from 3-aza-1,5-enynes.
• Authors of publication: Zhao, Yingying; Wang, Haolong; Li, Xincheng; Wang, Dongping; Xin, Xiaoyi; Wan, Boshun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 526 - 541
• a: 8.8259 ± 0.0013 Å
• b: 14.64 ± 0.002 Å
• c: 19.755 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2552.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No