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Information card for entry 2237550
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| Coordinates | 2237550.cif |
|---|---|
| Structure factors | 2237550.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-Ethyl 2-anilino-5-[3-(dimethylamino)acryloyl]-4-phenylthiophene-3-carboxylate |
|---|---|
| Formula | C24 H24 N2 O3 S |
| Calculated formula | C24 H24 N2 O3 S |
| SMILES | s1c(Nc2ccccc2)c(c(c2ccccc2)c1C(=O)/C=C/N(C)C)C(=O)OCC |
| Title of publication | (<i>E</i>)-Ethyl 2-anilino-5-[3-(dimethylamino)acryloyl]-4-phenylthiophene-3-carboxylate |
| Authors of publication | Mabkhot, Yahia Nasser; Barakat, Assem; Alatibi, Fatima; Choudhary, M. Iqbal; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o351 |
| a | 6.5776 ± 0.0009 Å |
| b | 10.7119 ± 0.0014 Å |
| c | 16.516 ± 0.002 Å |
| α | 78.459 ± 0.003° |
| β | 79.743 ± 0.003° |
| γ | 80.765 ± 0.003° |
| Cell volume | 1112.5 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
2237550.cif 2237550.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237550.cif 2237550.hkl |
| 181297 | 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 2/23/75. |
2237550.cif 2237550.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. |
2237550.cif 2237550.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. |
2237550.cif 2237550.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237550.cif 2237550.hkl |
| 78846 | 2013-04-02 | cif/ Adding structures of 2237550 via cif-deposit CGI script. |
2237550.cif |
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Users of the data should acknowledge the original authors of the
structural data.