Information card for entry 7113018

Structure parameters

• Formula: C13 H9 F3 O3
• Calculated formula: C13 H9 F3 O3
• Title of publication: N-heterocyclic carbene catalysed asymmetric cross-benzoin reactions of heteroaromatic aldehydes with trifluoromethyl ketones.
• Authors of publication: Enders, Dieter; Grossmann, André; Fronert, Jeanne; Raabe, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6282 - 6284
• a: 7.703 ± 0.0002 Å
• b: 7.9309 ± 0.0002 Å
• c: 20.122 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1229.29 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No