Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238244
Preview
| Coordinates | 2238244.cif |
|---|---|
| Structure factors | 2238244.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-acetyl-5-anilino-3-methylthiophene-2-carboxylate |
|---|---|
| Formula | C16 H17 N O3 S |
| Calculated formula | C16 H17 N O3 S |
| SMILES | CCOC(=O)c1sc(c(c1C)C(=O)C)Nc1ccccc1 |
| Title of publication | Ethyl 4-acetyl-5-anilino-3-methylthiophene-2-carboxylate |
| Authors of publication | Mabkhot, Yahia Nasser; Alatibi, Fatima; Barakat, Assem; Choudhary, M. Iqbal; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1049 |
| a | 7.9443 ± 0.0006 Å |
| b | 9.5038 ± 0.0007 Å |
| c | 11.8706 ± 0.0009 Å |
| α | 66.759 ± 0.002° |
| β | 89.754 ± 0.002° |
| γ | 66.785 ± 0.002° |
| Cell volume | 744.6 ± 0.1 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238244.cif 2238244.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. |
2238244.cif 2238244.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. |
2238244.cif 2238244.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238244.cif 2238244.hkl |
| 87499 | 2013-08-27 | cif/ Adding structures of 2238244 via cif-deposit CGI script. |
2238244.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.