Information card for entry 2239913

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O(c1ccc(N(=O)=O)cc1)C/C(=C\c1ccccc1)C(=O)C
• Title of publication: Crystal structure of (3<i>E</i>)-3-(4-nitrophenoxymethyl)-4-phenylbut-3-en-2-one
• Authors of publication: Zukerman-Schpector, Julio; Maganhi, Stella H.; Moran, Paulo J. S.; de Paula, Bruno R. S.; Nucci Jr, Paulo R.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1020 - o1021
• a: 12.769 ± 0.003 Å
• b: 9.4607 ± 0.0002 Å
• c: 13.0022 ± 0.0004 Å
• α: 90°
• β: 108.145 ± 0.001°
• γ: 90°
• Cell volume: 1492.6 ± 0.4 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: 0.0497
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes