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Information card for entry 2241523
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| Coordinates | 2241523.cif |
|---|---|
| Structure factors | 2241523.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl 3-(3-chlorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate |
|---|---|
| Formula | C17 H15 Cl N2 O4 |
| Calculated formula | C17 H15 Cl N2 O4 |
| SMILES | Clc1cc(C2C(C(=O)OCC)(C(=O)OCC)C2(C#N)C#N)ccc1 |
| Title of publication | Crystal structure of diethyl 3-(3-chlorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate |
| 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 | 253 - 256 |
| a | 8.9221 ± 0.0006 Å |
| b | 9.1927 ± 0.0007 Å |
| c | 20.3446 ± 0.0016 Å |
| α | 90° |
| β | 93.829 ± 0.002° |
| γ | 90° |
| Cell volume | 1664.9 ± 0.2 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0511 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| 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. |
2241523.cif 2241523.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241523.cif 2241523.hkl |
| 175184 | 2016-01-28 | cif/ hkl/ Adding structures of 2241523 via cif-deposit CGI script. |
2241523.cif 2241523.hkl |
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Users of the data should acknowledge the original authors of the
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