Information card for entry 2212201

Structure parameters

• Chemical name: (E)-3-(4-Methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: c1(cccc(c1)C(=O)/C=C/c1ccc(cc1)OC)N(=O)=O
• Title of publication: (<i>E</i>)-3-(4-Methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Ma, Ji-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o808 - o809
• a: 13.252 ± 0.003 Å
• b: 15.431 ± 0.003 Å
• c: 13.974 ± 0.003 Å
• α: 90°
• β: 110.62 ± 0.03°
• γ: 90°
• Cell volume: 2674.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2547
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes