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Information card for entry 2205172
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| Coordinates | 2205172.cif |
|---|---|
| Structure factors | 2205172.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzyl 2-amino-6-chloro-9H-purine-9-carboxylate |
|---|---|
| Formula | C13 H10 Cl N5 O2 |
| Calculated formula | C13 H10 Cl N5 O2 |
| SMILES | n1c(N)nc2c(c1Cl)ncn2C(=O)OCc1ccccc1 |
| Title of publication | Benzyl 2-amino-6-chloro-9<i>H</i>-purine-9-carboxylate |
| Authors of publication | Adebambo, Kassim F.; Howarth, Nicola; Rosair, Georgina M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 2 |
| Pages of publication | o486 - o488 |
| a | 9.2724 ± 0.0005 Å |
| b | 11.7943 ± 0.0006 Å |
| c | 24.4404 ± 0.0011 Å |
| α | 90° |
| β | 99.18 ± 0.002° |
| γ | 90° |
| Cell volume | 2638.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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