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Information card for entry 7206989
Preview
| Coordinates | 7206989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H20 N2 O3 |
|---|---|
| Calculated formula | C14 H20 N2 O3 |
| SMILES | O=C(Nc1ccccc1)CCCCCCC(=O)NO |
| Title of publication | A cocrystal is the key intermediates for the production of a new polymorph of Vorinostat |
| Authors of publication | Puigjaner, Cristina; Barbas, Rafael; Portell, Anna; Valverde, Ismael; Vila, Xavier; Alcobé, Xavier; Font-Bardia, Mercè; Prohens, Rafel |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 362 |
| a | 15.027 ± 0.011 Å |
| b | 5.096 ± 0.003 Å |
| c | 18.258 ± 0.007 Å |
| α | 90° |
| β | 104.15 ± 0.03° |
| γ | 90° |
| Cell volume | 1355.7 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206989.cif |
| 180400 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69. |
7206989.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206989.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206989.cif |
| 32455 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206988, 7206989, 7206990, 7206991 via cif-deposit CGI script. |
7206989.cif |
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Users of the data should acknowledge the original authors of the
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