Information card for entry 7156082

Structure parameters

• Chemical name: methyl 4-(1-hydroxy-4-(trifluoromethyl)-1H-pyrrol-2-yl)benzoate
• Formula: C13 H10 F3 N O3
• Calculated formula: C13 H10 F3 N O3
• SMILES: O=C(OC)c1ccc(c2n(O)cc(c2)C(F)(F)F)cc1
• Title of publication: Divergent access to N-hydroxypyrroles and isoxazoles via the gold(i)- or Brønsted acid-catalysed regioselective cyclization of N-(2-trifluoromethyl-3-alkynyl) oximes.
• Authors of publication: Zeng, Qin; Zhang, Li; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 1375 - 1380
• a: 11.243 ± 0.002 Å
• b: 30.552 ± 0.007 Å
• c: 7.3019 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1248
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No