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Information card for entry 2021408
Preview
| Coordinates | 2021408.cif |
|---|---|
| Structure factors | 2021408.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4(3<i>H</i>)-one monohydrate |
|---|---|
| Formula | C5 H7 N5 O2 |
| Calculated formula | C5 H7 N5 O2 |
| Title of publication | The surprising pairing of 2-aminoimidazo[1,2-<i>a</i>][1,3,5]triazin-4-one, a component of an expanded DNA alphabet |
| Authors of publication | Laos, Roberto; Lampropoulos, Christos; Benner, Steven A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 22 - 28 |
| a | 16.357 ± 0.013 Å |
| b | 3.712 ± 0.003 Å |
| c | 22.723 ± 0.019 Å |
| α | 90° |
| β | 101.72 ± 0.03° |
| γ | 90° |
| Cell volume | 1350.9 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1548 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213463 (current) | 2019-02-03 | cif/ Updating files of 2021408 Original log message: Adding full bibliography for 2021408.cif. |
2021408.cif 2021408.hkl |
| 212401 | 2018-12-06 | cif/ hkl/ Adding structures of 2021408 via cif-deposit CGI script. |
2021408.cif 2021408.hkl |
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Users of the data should acknowledge the original authors of the
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