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Information card for entry 2007236
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| Coordinates | 2007236.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-9-(carboxymethyl)-2-methoxypurine Methyl Ester |
|---|---|
| Formula | C9 H11 N5 O3 |
| Calculated formula | C9 H11 N5 O3 |
| SMILES | n1c(nc2c(c1N)ncn2CC(=O)OC)OC |
| Title of publication | 6-Amino-9-(carboxymethyl)-2-methoxypurine Methyl Ester |
| Authors of publication | Sood, Geeta; Schwalbe, Carl H.; Fraser, William |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 659 - 661 |
| a | 11.085 ± 0.003 Å |
| b | 7.7168 ± 0.0006 Å |
| c | 13.006 ± 0.002 Å |
| α | 90° |
| β | 99.97 ± 0.02° |
| γ | 90° |
| Cell volume | 1095.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections | 0.101 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Goodness-of-fit parameter for all reflections | 1.381 |
| Goodness-of-fit parameter for significantly intense reflections | 1.408 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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