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Information card for entry 7217012
Preview
| Coordinates | 7217012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 N2 O5 |
|---|---|
| Calculated formula | C10 H12 N2 O5 |
| SMILES | O=C1NC(=O)C=C2N1[C@@H]1O[C@H]([C@@H]2CO)[C@@H](O)C1 |
| Title of publication | The synthesis and structural characterization of both diastereomers of 5’-(hydroxymethyl)-6,5’-cyclo-2’,5’-dideoxyuridine cyclonucleosides |
| Authors of publication | Yu, Hongchuan; Schlegel, Mark K.; McLaughlin, Larry W. |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| a | 7.8546 ± 0.0006 Å |
| b | 5.0786 ± 0.0004 Å |
| c | 12.4411 ± 0.0009 Å |
| α | 90° |
| β | 102.701 ± 0.005° |
| γ | 90° |
| Cell volume | 484.14 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180501 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70. |
7217012.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7217012.cif |
| 118890 | 2014-07-02 | cif/ Adding structures of 7217011, 7217012 via cif-deposit CGI script. |
7217012.cif |
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Users of the data should acknowledge the original authors of the
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