Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227477
Preview
| Coordinates | 2227477.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Hydroxy-4-methoxybenzaldehyde thiosemicarbazone |
|---|---|
| Formula | C9 H11 N3 O2 S |
| Calculated formula | C9 H11 N3 O2 S |
| SMILES | N(=C\c1c(O)cc(OC)cc1)/NC(=S)N |
| Title of publication | 2-Hydroxy-4-methoxybenzaldehyde thiosemicarbazone |
| Authors of publication | Hao, Yu-Mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2211 |
| a | 4.929 ± 0.001 Å |
| b | 10.519 ± 0.002 Å |
| c | 20.357 ± 0.003 Å |
| α | 90° |
| β | 92.838 ± 0.002° |
| γ | 90° |
| Cell volume | 1054.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227477.cif |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227477.cif |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227477.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227477.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227477.cif |
| 4514 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227477 via cif-deposit CGI script. |
2227477.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.