Information card for entry 2239930

Structure parameters

• Chemical name: (3<i>E</i>)-3-(2,4-Dinitrophenoxymethyl)-4-phenylbut-3-en-2-one
• Formula: C17 H14 N2 O6
• Calculated formula: C17 H14 N2 O6
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)OC/C(=C\c1ccccc1)C(=O)C
• Title of publication: Crystal structure of (3<i>E</i>)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut-3-en-2-one
• Authors of publication: Caracelli, Ignez; Maganhi, Stella H.; Moran, Paulo J. S.; de Paula, Bruno R. S.; Delling, Felix N.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1051 - o1052
• a: 12.8459 ± 0.0006 Å
• b: 7.6983 ± 0.0004 Å
• c: 19.4283 ± 0.0008 Å
• α: 90°
• β: 122.254 ± 0.002°
• γ: 90°
• Cell volume: 1624.82 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.101
• 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