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Information card for entry 2020467
Preview
Coordinates | 2020467.cif |
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Structure factors | 2020467.hkl |
Original paper (by DOI) | HTML |
Chemical name | 5-Carboxyuracil dimethyl sulfoxide monosolvate |
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Formula | C7 H10 N2 O5 S |
Calculated formula | C7 H10 N2 O5 S |
SMILES | N1C(=O)NC(=O)C(C(=O)O)=C1.S(=O)(C)C |
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 | 6.9341 ± 0.0009 Å |
b | 6.9015 ± 0.0005 Å |
c | 20.919 ± 0.003 Å |
α | 90° |
β | 96.604 ± 0.01° |
γ | 90° |
Cell volume | 994.5 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0666 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.0997 |
Weighted residual factors for all reflections included in the refinement | 0.1052 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.7107 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. |
2020467.cif 2020467.hkl |
181941 | 2016-04-07 | cif/ hkl/ Adding structures of 2020465, 2020466, 2020467, 2020468, 2020469, 2020470, 2020471, 2020472 via cif-deposit CGI script. |
2020467.cif 2020467.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.