Information card for entry 2006841

Structure parameters

• Chemical name: 1,1,1-Trifluoro-3-phenylbutyl-2-p-nitrobenzoate
• Formula: C17 H14 F3 N O4
• Calculated formula: C17 H14 F3 N O4
• SMILES: FC(F)(F)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)[C@@H](C)c1ccccc1.FC(F)(F)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)[C@H](C)c1ccccc1
• Title of publication: 1,1,1-Trifluoro-3-phenyl-2-butyl <i>p</i>-Nitrobenzoate
• Authors of publication: Faure, René; Félix, Caroline; Laurent, André; Mison, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1935 - 1937
• a: 16.803 ± 0.004 Å
• b: 7.502 ± 0.002 Å
• c: 14.647 ± 0.005 Å
• α: 90°
• β: 115.39 ± 0.03°
• γ: 90°
• Cell volume: 1668 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.46
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No