Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238457
Preview
| Coordinates | 2238457.cif |
|---|---|
| Structure factors | 2238457.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-{(<i>E</i>)-[5-(Hydroxymethyl)furan-2-yl]methylidene}pyridine-4-carbohydrazide dihydrate |
|---|---|
| Formula | C12 H15 N3 O5 |
| Calculated formula | C12 H15 N3 O5 |
| SMILES | OCc1ccc(o1)/C=N/NC(=O)c1ccncc1.O.O |
| Title of publication | <i>N</i>'-{(<i>E</i>)-[5-(Hydroxymethyl)furan-2-yl]methylidene}pyridine-4-carbohydrazide dihydrate |
| Authors of publication | Prasanna, M. K.; Sithambaresan, M.; Pradeepkumar, K.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1342 - o1343 |
| a | 10.702 ± 0.0014 Å |
| b | 7.0263 ± 0.0008 Å |
| c | 18.024 ± 0.003 Å |
| α | 90° |
| β | 106.252 ± 0.007° |
| γ | 90° |
| Cell volume | 1301.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2238457.cif 2238457.hkl |
| 181306 | 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 2/23/84. |
2238457.cif 2238457.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. |
2238457.cif 2238457.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238457.cif 2238457.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238457.cif 2238457.hkl |
| 88322 | 2013-09-04 | cif/ Adding structures of 2238457 via cif-deposit CGI script. |
2238457.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.