Information card for entry 2014537

Structure parameters

• Chemical name: 1-(6-Amino-1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Formula: C17 H12 F3 N O3
• Calculated formula: C17 H12 F3 N O3
• SMILES: FC(F)(F)c1ccc(/C=C/C(=O)c2c(N)cc3OCOc3c2)cc1
• Title of publication: Polarized molecular‒electronic structures and supramolecular aggregation in 1-(6-amino-1,3-benzodioxol-5-yl)-3-arylprop-2-en-1-ones
• Authors of publication: Low, John N.; Cobo, Justo; Nogueras, Manuel; Cuervo, Paola; Abonia, Rodrigo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o744 - o750
• a: 7.342 ± 0.0002 Å
• b: 10.9241 ± 0.0003 Å
• c: 18.7176 ± 0.0005 Å
• α: 85.018 ± 0.0011°
• β: 83.228 ± 0.0014°
• γ: 75.818 ± 0.0014°
• Cell volume: 1442.71 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes