Information card for entry 7157438
| Chemical name |
3-(3-(Benzyloxy)propyl)-8-bromo-1H-purine-2,6(3H,7H)-dione |
| Formula |
C15 H15 Br N4 O3 |
| Calculated formula |
C15 H15 Br N4 O3 |
| SMILES |
c1([nH]c2c(n1)N(C(=O)NC2=O)CCCOCc1ccccc1)Br |
| Title of publication |
Synthesis, radiolabelling and initial biological characterisation of <sup>18</sup>F-labelled xanthine derivatives for PET imaging of Eph receptors. |
| Authors of publication |
Pretze, Marc; Neuber, Christin; Kinski, Elisa; Belter, Birgit; Köckerling, Martin; Caflisch, Amedeo; Steinbach, Jörg; Pietzsch, Jens; Mamat, Constantin |
| Journal of publication |
Organic & biomolecular chemistry |
| Year of publication |
2020 |
| Journal volume |
18 |
| Journal issue |
16 |
| Pages of publication |
3104 - 3116 |
| a |
5.5984 ± 0.0001 Å |
| b |
11.093 ± 0.0002 Å |
| c |
12.6395 ± 0.0003 Å |
| α |
93.034 ± 0.001° |
| β |
97.303 ± 0.001° |
| γ |
99.705 ± 0.001° |
| Cell volume |
765.22 ± 0.03 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 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 |
0.045 |
| Residual factor for significantly intense reflections |
0.0296 |
| Weighted residual factors for significantly intense reflections |
0.0759 |
| Weighted residual factors for all reflections included in the refinement |
0.0808 |
| 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 |
No |
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The link is:
https://www.crystallography.net/7157438.html
