Information card for entry 2208589

Structure parameters

• Chemical name: 3-(3-Hydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: O=C(c1ccc(N(=O)=O)cc1)/C=C/c1cc(O)ccc1
• Title of publication: 3-(3-Hydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: Qiu, Xiao-Yang; Liu, Wei-Sheng; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1304 - o1305
• a: 8.241 ± 0.002 Å
• b: 12.698 ± 0.003 Å
• c: 12.194 ± 0.003 Å
• α: 90°
• β: 95.474 ± 0.004°
• γ: 90°
• Cell volume: 1270.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.336
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes