Information card for entry 4023896

Structure parameters

• Formula: C17 H18 F3 N3 O3
• Calculated formula: C17 H18 F3 N3 O3
• SMILES: FC(F)(F)c1ccc(NC(=O)Nc2cccc(NC(=O)C)c2)cc1.OC
• Title of publication: The Recognition and Sensing of Anions through "Positive Allosteric Effects" Using Simple Urea‒Amide Receptors
• Authors of publication: Cidália M. G. dos Santo; Thomas McCabe; Graeme W. Watson; Paul E. Kruger; Thorfinnur Gunnlaugsson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9235 - 9244
• a: 4.649 ± 0.003 Å
• b: 6.738 ± 0.005 Å
• c: 13.324 ± 0.01 Å
• α: 87.993 ± 0.013°
• β: 89.247 ± 0.017°
• γ: 88.2 ± 0.02°
• Cell volume: 416.9 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No