Information card for entry 4513886

Structure parameters

• Formula: C14 H16 F3 N3 O3
• Calculated formula: C14 H16 F3 N3 O3
• SMILES: FC(F)(F)C(=O)Nc1cccc2N[C@H](C[C@@H](NC(=O)OC)c12)C
• Title of publication: “Goldilocks Effect” of Water in Lewis-Brønsted Acid and Base Catalysis
• Authors of publication: Barron, Benedict J.; Wong, Wing-Tak; Chiu, Pauline; Hii, King Kuok
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4189
• a: 4.8832 ± 0.0003 Å
• b: 15.6825 ± 0.0011 Å
• c: 19.696 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1508.34 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No