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Information card for entry 1504345
Preview
| Coordinates | 1504345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H23 N3 O2 |
|---|---|
| Calculated formula | C21 H23 N3 O2 |
| SMILES | C1(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc2N1CCCCCC |
| Title of publication | Design and synthesis of a novel series of N-alkyl isatin acylhydrazone derivatives that act as selective cannabinoid receptor 2 agonists for the treatment of neuropathic pain. |
| Authors of publication | Diaz, Philippe; Xu, Jijun; Astruc-Diaz, Fanny; Pan, Hao-Min; Brown, David L.; Naguib, Mohamed |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2008 |
| Journal volume | 51 |
| Journal issue | 16 |
| Pages of publication | 4932 - 4947 |
| a | 7.9246 ± 0.0004 Å |
| b | 8.7859 ± 0.0008 Å |
| c | 28.0323 ± 0.0012 Å |
| α | 87.074 ± 0.001° |
| β | 85.771 ± 0.001° |
| γ | 73.203 ± 0.001° |
| Cell volume | 1862.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0964 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504345.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504345.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504345.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504345.cif |
| 41973 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504345 via cif-deposit CGI script. |
1504345.cif |
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Users of the data should acknowledge the original authors of the
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