Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237987
Preview
| Coordinates | 2237987.cif |
|---|---|
| Structure factors | 2237987.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Methyl-<i>N</i>-(1,3-thiazol-2-yl)isoxazole-4-carboxamide |
|---|---|
| Formula | C8 H7 N3 O2 S |
| Calculated formula | C8 H7 N3 O2 S |
| SMILES | O=C(c1cnoc1C)Nc1nccs1 |
| Title of publication | 5-Methyl-<i>N</i>-(1,3-thiazol-2-yl)isoxazole-4-carboxamide |
| Authors of publication | Wang, De-Cai; Sun, Xiang; Su, Peng; Ou-Yang, Ping-Kai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o853 |
| a | 8.846 ± 0.0018 Å |
| b | 10.742 ± 0.002 Å |
| c | 10.024 ± 0.002 Å |
| α | 90° |
| β | 107.27 ± 0.03° |
| γ | 90° |
| Cell volume | 909.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237987.cif 2237987.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. |
2237987.cif 2237987.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. |
2237987.cif 2237987.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237987.cif 2237987.hkl |
| 86685 | 2013-07-11 | cif/ Adding structures of 2237987 via cif-deposit CGI script. |
2237987.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.