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Information card for entry 4509889
Preview
| Coordinates | 4509889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H23.8 N4 O8.9 |
|---|---|
| Calculated formula | C12 H23.812 N4 O8.906 |
| Title of publication | Structural Elucidation of the Neuraminidase Inhibitor Zanamivir (Relenza): Creeping and Diffusion for Polymorph Separation |
| Authors of publication | Nath, Naba K.; Yasuda, Nobuhiro; Rabeh, Wael M.; Sahoo, Subash Chandra; Naumov, Panče |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 770 |
| a | 10.5932 ± 0.0019 Å |
| b | 4.7331 ± 0.0008 Å |
| c | 17.179 ± 0.003 Å |
| α | 90° |
| β | 98.548 ± 0.007° |
| γ | 90° |
| Cell volume | 851.8 ± 0.3 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 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 | 0.0804 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.61948 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4509889.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 {}' |
4509889.cif |
| 104107 | 2014-03-10 | cif/ Adding structures of 4509889 via cif-deposit CGI script. |
4509889.cif |
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Users of the data should acknowledge the original authors of the
structural data.