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Information card for entry 8102355
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| Coordinates | 8102355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-2- propylsulfanyl-1H-pyrimidin-4-one C12 H18 N2 O5 S |
|---|---|
| Formula | C12 H18 N2 O5 S |
| Calculated formula | C12 H18 N2 O5 S |
| Title of publication | Crystal structure of 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydrofuran-2-yl)-2-propylsulfanyl-1H-pyrimidin-4-one, C12H18N2O5S |
| Authors of publication | Harald Euler; Armin Kirfel; Ali El-Tayeb; Christa E. Müller |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 1 |
| Pages of publication | 107 |
| a | 4.933 ± 0.0001 Å |
| b | 16.711 ± 0.0004 Å |
| c | 17.1695 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1415.37 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102355.cif |
| 120070 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8. |
8102355.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102355.cif |
| 13094 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102355 via cif-deposit CGI script. |
8102355.cif |
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Users of the data should acknowledge the original authors of the
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