Information card for entry 2241526

Structure parameters

• Chemical name: diethyl-2-acetoxy-2-(3-(4-nitrophenyl)3-oxo-1-phenylpropyl)malonate
• Formula: C24 H25 N O9
• Calculated formula: C24 H25 N O9
• SMILES: O(C(C(CC(=O)c1ccc(cc1)N(=O)=O)c1ccccc1)(C(=O)OCC)C(=O)OCC)C(=O)C
• Title of publication: Crystal structure of diethyl 2-acetoxy-2-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]malonate
• Authors of publication: May, Nóra Veronika; Gál, Gyula Tamás; Rapi, Zsolt; Bakó, Péter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 257 - 260
• a: 11.0111 ± 0.0007 Å
• b: 13.1762 ± 0.0008 Å
• c: 15.8196 ± 0.0009 Å
• α: 90°
• β: 93.802 ± 0.002°
• γ: 90°
• Cell volume: 2290.1 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes