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Information card for entry 1506341
Preview
| Coordinates | 1506341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(1,7-dibutyl-6-oxo-1,6-dihydro-purin-9-yl)-propionic acid methyl ester salt |
|---|---|
| Formula | C17 H27 Br N4 O3 |
| Calculated formula | C17 H27 Br N4 O3 |
| Title of publication | Traceless Solid-Phase Synthesis of N1,N7-Disubstituted Purines |
| Authors of publication | Fu, Han; Lam, Yulin |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 734 |
| a | 11.841 ± 0.012 Å |
| b | 13.069 ± 0.013 Å |
| c | 13.905 ± 0.014 Å |
| α | 74.71 ± 0.02° |
| β | 78.79 ± 0.02° |
| γ | 86.66 ± 0.02° |
| Cell volume | 2036 ± 4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.2523 |
| Weighted residual factors for all reflections included in the refinement | 0.2737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1506341.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. |
1506341.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506341.cif |
| 50007 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506340, 1506341 via cif-deposit CGI script. |
1506341.cif |
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Users of the data should acknowledge the original authors of the
structural data.