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Information card for entry 2241233
Preview
| Coordinates | 2241233.cif |
|---|---|
| Structure factors | 2241233.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl (<i>E</i>)-2-[(1-benzofuran-2-yl)methylidene]succinate |
|---|---|
| Formula | C17 H18 O5 |
| Calculated formula | C17 H18 O5 |
| SMILES | c12ccccc1cc(/C=C(\CC(=O)OCC)C(=O)OCC)o2 |
| Title of publication | Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate |
| Authors of publication | Schirmer, Marie-Luis; Spannenberg, Anke; Werner, Thomas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o872 |
| a | 7.0974 ± 0.0004 Å |
| b | 8.0898 ± 0.0004 Å |
| c | 26.9429 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1546.97 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2241233.cif 2241233.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241233.cif 2241233.hkl |
| 169829 | 2015-10-29 | cif/ hkl/ Adding structures of 2241233 via cif-deposit CGI script. |
2241233.cif 2241233.hkl |
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Users of the data should acknowledge the original authors of the
structural data.