Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240251
Preview
| Coordinates | 2240251.cif |
|---|---|
| Structure factors | 2240251.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-3-Benzyloxy-6-[(2-hydroxyanilino)methylidene]cyclohexa-2,4-dien-1-one |
|---|---|
| Formula | C20 H17 N O3 |
| Calculated formula | C20 H17 N O3 |
| SMILES | Oc1ccccc1N/C=C/1C(=O)C=C(OCc2ccccc2)C=C1 |
| Title of publication | Crystal structure of (<i>Z</i>)-3-benzyloxy-6-[(2-hydroxyanilino)methylidene]cyclohexa-2,4-dien-1-one |
| Authors of publication | Ghichi, Nadir; Benboudiaf, Ali; Merazig, Hocine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1292 |
| a | 12.89 ± 0.005 Å |
| b | 8.343 ± 0.005 Å |
| c | 19.908 ± 0.005 Å |
| α | 90° |
| β | 129.616 ± 0.015° |
| γ | 90° |
| Cell volume | 1649.2 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240251.cif 2240251.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240251.cif 2240251.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240251.cif 2240251.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240251.cif 2240251.hkl |
| 127942 | 2014-11-28 | cif/ hkl/ Adding structures of 2240251 via cif-deposit CGI script. |
2240251.cif 2240251.hkl |
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.