Information card for entry 7159337

Structure parameters

• Formula: C19 H13 F3 N2 O S
• Calculated formula: C19 H13 F3 N2 O S
• SMILES: c1(C(C(F)(F)F)(Cc2ccc3c(cccc3)n2)O)nc2c(cccc2)s1
• Title of publication: Catalyst-free C(sp³)-H functionalization of methyl azaarenes with heteroaromatic trifluoromethyl ketone hydrates: "all-water" synthesis of α-trifluoromethyl tertiary alcohols.
• Authors of publication: Wang, Wei; Qin, Zhaoliang; Zhang, Xinhui; Zhao, Wanxiang; Yang, Wen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4304 - 4308
• a: 8.929 ± 0.003 Å
• b: 9.985 ± 0.003 Å
• c: 10.178 ± 0.003 Å
• α: 101.361 ± 0.006°
• β: 92.022 ± 0.007°
• γ: 108.738 ± 0.007°
• Cell volume: 837.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No