Information card for entry 2208294

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: O=N(=O)c1ccc(cc1)C(=O)/C=C/c1ccc(OC)cc1
• Title of publication: 3-(4-Methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Jeannie Bee-Jan Teh; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o896 - o898
• a: 3.8765 ± 0.0001 Å
• b: 12.9341 ± 0.0002 Å
• c: 25.906 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.9 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No