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Information card for entry 2019331
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| Coordinates | 2019331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1R,2R,3S,4S)-Bicyclo[2.2.1]-heptan-3-benzamido-3-carbomethoxy-2-carboxylic acid |
|---|---|
| Formula | C17 H19 N O5 |
| Calculated formula | C17 H19 N O5 |
| SMILES | COC(=O)[C@]1(NC(=O)c2ccccc2)[C@H]2CC[C@@H]([C@H]1C(=O)O)C2 |
| Title of publication | A Conformationally Restricted Aspartic Acid Analogue |
| Authors of publication | Buñuel, E.; Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A. |
| Journal of publication | Acta Crystallographica Section C Crystal Structure Communications |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 5 |
| Pages of publication | 1252 |
| a | 8.314 ± 0.003 Å |
| b | 11.505 ± 0.003 Å |
| c | 8.418 ± 0.002 Å |
| α | 90° |
| β | 90.25 ± 0.02° |
| γ | 90° |
| Cell volume | 805.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for all reflections | 0.0999 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Goodness-of-fit parameter for all reflections | 1.072 |
| Goodness-of-fit parameter for significantly intense reflections | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019331.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 {}' |
2019331.cif |
| 96796 | 2014-01-29 | cif/ Adding structures of 2019331 via cif-deposit CGI script. |
2019331.cif |
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Users of the data should acknowledge the original authors of the
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