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Information card for entry 2239596
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| Coordinates | 2239596.cif |
|---|---|
| Structure factors | 2239596.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (<i>E</i>)-3-(2-formylphenoxy)acrylate |
|---|---|
| Formula | C11 H10 O4 |
| Calculated formula | C11 H10 O4 |
| SMILES | COC(=O)/C=C/Oc1ccccc1C=O |
| Title of publication | Methyl (<i>E</i>)-3-(2-formylphenoxy)acrylate |
| Authors of publication | Karthikeyan, S.; Sethusankar, K.; Selvakumar, R.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o709 |
| a | 17.7458 ± 0.0008 Å |
| b | 4.0629 ± 0.0002 Å |
| c | 14.5745 ± 0.0007 Å |
| α | 90° |
| β | 107.868 ± 0.003° |
| γ | 90° |
| Cell volume | 1000.13 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239596.cif 2239596.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239596.cif 2239596.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239596.cif 2239596.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239596.cif 2239596.hkl |
| 114416 | 2014-05-24 | cif/ hkl/ Adding structures of 2239596 via cif-deposit CGI script. |
2239596.cif 2239596.hkl |
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