Information card for entry 8102464

Structure parameters

• Chemical name: 1-(2-chloro-1-(4-chlorophenyl)-2-nitropropyl)pyrrolidine-2,5-dione
• Formula: C13 H12 Cl2 N2 O4
• Calculated formula: C13 H12 Cl2 N2 O4
• SMILES: C1(=O)CCC(=O)N1[C@H](c1ccc(cc1)Cl)[C@@](C)(Cl)N(=O)=O.C1(=O)CCC(=O)N1[C@@H](c1ccc(cc1)Cl)[C@](C)(Cl)N(=O)=O
• Title of publication: Crystal structure of 1-(2-chloro-1-(4-chlorophenyl)-2-nitropropyl)pyrrolidine-2,5-dione, C13H12Cl2N2O4
• Authors of publication: Sanjun Zhi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 451
• a: 6.8902 ± 0.0014 Å
• b: 12.817 ± 0.003 Å
• c: 16.68 ± 0.003 Å
• α: 90°
• β: 101.811 ± 0.003°
• γ: 90°
• Cell volume: 1441.9 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No