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Information card for entry 2020471
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| Coordinates | 2020471.cif |
|---|---|
| Structure factors | 2020471.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid 1,4-dioxane sesquisolvate |
|---|---|
| Formula | C11 H16 N2 O6 S |
| Calculated formula | C11 H16 N2 O6 S |
| SMILES | C1(=S)NC=C(C(=O)N1)C(=O)O.C1OCCOC1.C1OCCOC1 |
| Title of publication | Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues |
| Authors of publication | Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 379 - 388 |
| a | 5.2819 ± 0.0007 Å |
| b | 10.3542 ± 0.0012 Å |
| c | 13.0071 ± 0.0015 Å |
| α | 89.377 ± 0.01° |
| β | 85.143 ± 0.01° |
| γ | 77.7 ± 0.01° |
| Cell volume | 692.51 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183641 (current) | 2016-06-17 | cif/ Updating files of 2020465, 2020466, 2020467, 2020468, 2020469, 2020470, 2020471, 2020472 Original log message: Adding full bibliography for 2020465--2020472.cif. |
2020471.cif 2020471.hkl |
| 181941 | 2016-04-07 | cif/ hkl/ Adding structures of 2020465, 2020466, 2020467, 2020468, 2020469, 2020470, 2020471, 2020472 via cif-deposit CGI script. |
2020471.cif 2020471.hkl |
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Users of the data should acknowledge the original authors of the
structural data.