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Information card for entry 2237746
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| Coordinates | 2237746.cif |
|---|---|
| Structure factors | 2237746.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (<i>E</i>)-2-cyano-3-(4-methylphenyl)acrylate |
|---|---|
| Formula | C13 H13 N O2 |
| Calculated formula | C13 H13 N O2 |
| SMILES | CCOC(=O)/C(=C/c1ccc(cc1)C)C#N |
| Title of publication | Ethyl (<i>E</i>)-2-cyano-3-(4-methylphenyl)acrylate: a second monoclinic polymorph |
| Authors of publication | Chen, Qi-Yu; Ke, Wen-Dong; Kong, Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o748 |
| a | 4.7616 ± 0.0004 Å |
| b | 17.7989 ± 0.0015 Å |
| c | 14.2841 ± 0.0012 Å |
| α | 90° |
| β | 93.8021 ± 0.001° |
| γ | 90° |
| Cell volume | 1207.93 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1711 |
| Weighted residual factors for all reflections included in the refinement | 0.192 |
| 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 | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 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 2/23/77. |
2237746.cif 2237746.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237746.cif 2237746.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237746.cif 2237746.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237746.cif 2237746.hkl |
| 86407 | 2013-07-11 | cif/ Adding structures of 2237746 via cif-deposit CGI script. |
2237746.cif |
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Users of the data should acknowledge the original authors of the
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