Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236653
Preview
| Coordinates | 2236653.cif |
|---|---|
| Structure factors | 2236653.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Ethyl 2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazin-1-ylidene]- 3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate |
|---|---|
| Formula | C16 H19 N3 O4 S |
| Calculated formula | C16 H19 N3 O4 S |
| SMILES | S1C(N(C(=C1C(=O)OCC)C)C)=NN=Cc1cc(OC)c(O)cc1 |
| Title of publication | Ethyl 2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazin-1-ylidene]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate |
| Authors of publication | Öztürk Yildirim, Sema; Butcher, Ray J.; Köysal, Yavuz; Kantar, Esen Nur; Belder, Ayşe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3213 - o3214 |
| a | 6.8957 ± 0.0003 Å |
| b | 10.2716 ± 0.0005 Å |
| c | 12.7297 ± 0.0006 Å |
| α | 74.843 ± 0.004° |
| β | 87.579 ± 0.004° |
| γ | 73.304 ± 0.004° |
| Cell volume | 833.06 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2236653.cif 2236653.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. |
2236653.cif 2236653.hkl |
| 181288 | 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 2/23/66. |
2236653.cif 2236653.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. |
2236653.cif 2236653.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236653.cif 2236653.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236653.cif 2236653.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236653.cif 2236653.hkl |
| 70248 | 2012-12-21 | cif/ Adding structures of 2236653 via cif-deposit CGI script. |
2236653.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.