Information card for entry 2218354

Structure parameters

• Common name: 3-(4-Methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Chemical name: 3-(4-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: O=C(c1ccc(N(=O)=O)cc1)/C=C/c1ccc(cc1)C
• Title of publication: (<i>E</i>)-3-(4-Methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Patil, P. S.; D'Silva, E. Deepak; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o954 - o955
• a: 5.8857 ± 0.0001 Å
• b: 7.88 ± 0.0001 Å
• c: 27.4745 ± 0.0004 Å
• α: 88.793 ± 0.001°
• β: 85.665 ± 0.001°
• γ: 82.645 ± 0.001°
• Cell volume: 1260.07 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes