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Information card for entry 2011961
Preview
| Coordinates | 2011961.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C10 H13.5 N4 O3.75 S |
|---|---|
| Calculated formula | C10 H13.5 N4 O3.75 S |
| SMILES | O1[C@H](CSC[C@H]1CO)n1cnc2c(=O)[nH]cnc12.O |
| Title of publication | 9(<i>R</i>)-[6(<i>R</i>)-Hydroxymethyl-1-oxa-4-thiacyclohexan-2-yl]hypoxanthine–water (4/3), a nucleoside analogue |
| Authors of publication | Mazumder, G.; De, M.; Mazumder, S. K.; Mukhopadhyay, A.; Das, A. K.; Van Aerschot, A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 5 |
| Pages of publication | 560 - 561 |
| a | 7.995 ± 0.002 Å |
| b | 9.261 ± 0.002 Å |
| c | 18.062 ± 0.002 Å |
| α | 98.29 ± 0.01° |
| β | 94.47 ± 0.01° |
| γ | 101.21 ± 0.01° |
| Cell volume | 1290.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections | 0.1545 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Goodness-of-fit parameter for all reflections | 0.958 |
| Goodness-of-fit parameter for significantly intense reflections | 1.135 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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