Information card for entry 2215052

Structure parameters

• Chemical name: (2E)-1-(4-Methylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(N(=O)=O)cc1
• Title of publication: (2<i>E</i>)-1-(4-Methylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Veena, K.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3680 - o3680
• a: 5.973 ± 0.00001 Å
• b: 15.0731 ± 0.0005 Å
• c: 14.6768 ± 0.0004 Å
• α: 90°
• β: 95.785 ± 0.002°
• γ: 90°
• Cell volume: 1314.65 ± 0.06 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes