Information card for entry 2209685

Structure parameters

• Chemical name: 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
• Formula: C16 H15 N O5
• Calculated formula: C16 H15 N O5
• SMILES: c1(c(N(=O)=O)cccc1)C(O)CC(=O)c1ccc(OC)cc1
• Title of publication: 3-Hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
• Authors of publication: Qiu, Xiao-Yang; Fang, Xiao-Niu; Liu, Wei-Sheng; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2580 - o2581
• a: 13.553 ± 0.0003 Å
• b: 7.3761 ± 0.0002 Å
• c: 14.5524 ± 0.0004 Å
• α: 90°
• β: 90.172 ± 0.001°
• γ: 90°
• Cell volume: 1454.77 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes