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Information card for entry 1503663
Preview
| Coordinates | 1503663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H25 N3 O3 |
|---|---|
| Calculated formula | C22 H25 N3 O3 |
| SMILES | N1(C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(cc12)OC)CCCCCC |
| Title of publication | 6-Methoxy-N-alkyl isatin acylhydrazone derivatives as a novel series of potent selective cannabinoid receptor 2 inverse agonists: design, synthesis, and binding mode prediction. |
| Authors of publication | Diaz, Philippe; Phatak, Sharangdhar S.; Xu, Jijun; Astruc-Diaz, Fanny; Cavasotto, Claudio N.; Naguib, Mohamed |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2009 |
| Journal volume | 52 |
| Journal issue | 2 |
| Pages of publication | 433 - 444 |
| a | 8.3877 ± 0.0002 Å |
| b | 8.4043 ± 0.0002 Å |
| c | 15.1821 ± 0.0004 Å |
| α | 100.357 ± 0.001° |
| β | 103.537 ± 0.001° |
| γ | 101.37 ± 0.001° |
| Cell volume | 991 ± 0.04 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1503663.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. |
1503663.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503663.cif |
| 38964 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503663 via cif-deposit CGI script. |
1503663.cif |
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Users of the data should acknowledge the original authors of the
structural data.