Information card for entry 4034459

Structure parameters

• Formula: C23 H18 F3 N3 O
• Calculated formula: C23 H18 F3 N3 O
• Title of publication: Axially Chiral Trifluoromethylbenzimidazolylbenzoic Acid: A Chiral Derivatizing Agent for α-Chiral Primary Amines and Secondary Alcohols To Determine the Absolute Configuration.
• Authors of publication: Kriegelstein, Michal; Profous, David; Lyčka, Antonín; Trávníček, Zdeněk; Přibylka, Adam; Volná, Tereza; Benická, Sandra; Cankař, Petr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11911 - 11921
• a: 11.1195 ± 0.0006 Å
• b: 18.96 ± 0.0009 Å
• c: 19.2929 ± 0.001 Å
• α: 117.806 ± 0.003°
• β: 90.313 ± 0.003°
• γ: 91.209 ± 0.003°
• Cell volume: 3596.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No