Information card for entry 2219547

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(2-nitrophenyl)propane-1,2-dione
• Formula: C15 H10 Cl N O4
• Calculated formula: C15 H10 Cl N O4
• SMILES: c1(c(cccc1)N(=O)=O)CC(=O)C(=O)c1ccc(cc1)Cl
• Title of publication: 1-(4-Chlorophenyl)-3-(2-nitrophenyl)propane-1,2-dione
• Authors of publication: Huang, Lin; Li, Shuqin; Li, Huisheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2024
• a: 7.9995 ± 0.0003 Å
• b: 6.373 ± 0.0002 Å
• c: 26.775 ± 0.0005 Å
• α: 90°
• β: 91.34 ± 0.002°
• γ: 90°
• Cell volume: 1364.64 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes