Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239881
Preview
| Coordinates | 2239881.cif |
|---|---|
| Structure factors | 2239881.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[(<i>E</i>)-4-Benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate |
|---|---|
| Formula | C22 H26.5 N3.5 O2 S |
| Calculated formula | C22 H26.5 N3.5 O2 S |
| SMILES | S=C(N/N=C/c1ccc(OCc2ccccc2)cc1O)NC1CCCCC1.N#CC |
| Title of publication | Crystal structure of 2-[(<i>E</i>)-4-benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate |
| Authors of publication | Sajitha, N. R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o987 - o988 |
| a | 10.5345 ± 0.0004 Å |
| b | 10.8341 ± 0.0004 Å |
| c | 21.8169 ± 0.001 Å |
| α | 97.241 ± 0.002° |
| β | 92.12 ± 0.002° |
| γ | 118.901 ± 0.002° |
| Cell volume | 2148.72 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2239881.cif 2239881.hkl |
| 181898 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239881.cif 2239881.hkl |
| 181317 | 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 2/23/98. |
2239881.cif 2239881.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. |
2239881.cif 2239881.hkl |
| 121863 | 2014-08-10 | cif/ hkl/ Adding structures of 2239881 via cif-deposit CGI script. |
2239881.cif 2239881.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.