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Information card for entry 4088951
Preview
| Coordinates | 4088951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H27 Fe N3 O3 |
|---|---|
| Calculated formula | C26 H27 Fe N3 O3 |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81NC(=O)C1C(=O)c2ccccc2N(C=1)CCN1CCOCC1 |
| Title of publication | Synthesis of Bioorganometallic Nanomolar-Potent CB2Agonists Containing a Ferrocene Unit |
| Authors of publication | Sansook, Supojjanee; Tuo, Wei; Lemaire, Lucas; Tourteau, Aurélien; Barczyk, Amélie; Dezitter, Xavier; Klupsch, Frédérique; Leleu-Chavain, Natascha; Tizzard, Graham J.; Coles, Simon J.; Millet, Régis; Spencer, John |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 19 |
| Pages of publication | 3361 |
| a | 7.5135 ± 0.0005 Å |
| b | 10.3652 ± 0.0007 Å |
| c | 13.7177 ± 0.001 Å |
| α | 89.835 ± 0.006° |
| β | 85.137 ± 0.006° |
| γ | 88.132 ± 0.006° |
| Cell volume | 1063.91 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0425 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237897 (current) | 2019-11-24 | cif/ Adding structures of 4088949, 4088950, 4088951, 4088952 via cif-deposit CGI script. |
4088951.cif |
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Users of the data should acknowledge the original authors of the
structural data.