Information card for entry 7119748

Structure parameters

• Formula: C13 H12 F3 N O
• Calculated formula: C13 H12 F3 N O
• SMILES: C(Cc1cccc2c1c(C(=O)C)cn2C)(F)(F)F
• Title of publication: Palladium-catalyzed regioselective C-H fluoroalkylation of indoles at the C4-position.
• Authors of publication: Borah, Arun Jyoti; Shi, Zhuangzhi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 28
• Pages of publication: 3945
• a: 7.8148 ± 0.0008 Å
• b: 10.2559 ± 0.0011 Å
• c: 14.9546 ± 0.0015 Å
• α: 90°
• β: 101.525 ± 0.003°
• γ: 90°
• Cell volume: 1174.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No