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Information card for entry 2019333
Preview
| Coordinates | 2019333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | D,L-Serine |
|---|---|
| Chemical name | (±) 2-Amino-3-hydroxypropionic acid |
| Formula | C3 H7 N O3 |
| Calculated formula | C3 H7 N O3 |
| SMILES | C(=O)(C(CO)[NH3+])[O-] |
| Title of publication | The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution |
| Authors of publication | Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P. |
| Journal of publication | Acta Crystallographica Section A Foundations of Crystallography |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | 314 - 320 |
| a | 10.7621 ± 0.001 Å |
| b | 9.1771 ± 0.0009 Å |
| c | 4.7883 ± 0.0005 Å |
| α | 90° |
| β | 106.76 ± 0.02° |
| γ | 90° |
| Cell volume | 452.83 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for all reflections included in the refinement | 0.0237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2422 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019333.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 {}' |
2019333.cif |
| 97518 | 2014-01-29 | cif/ Adding structures of 2019332, 2019333, 2019334 via cif-deposit CGI script. |
2019333.cif |
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Users of the data should acknowledge the original authors of the
structural data.