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Information card for entry 2241526
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| Coordinates | 2241526.cif |
|---|---|
| Structure factors | 2241526.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241526.cif 2241526.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241526.cif 2241526.hkl |
| 175186 | 2016-01-28 | cif/ hkl/ Adding structures of 2241526 via cif-deposit CGI script. |
2241526.cif 2241526.hkl |
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Users of the data should acknowledge the original authors of the
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