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Information card for entry 7111483
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| Coordinates | 7111483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:1 co-crystal of 2-oxo-1-pyrrolidinyl)acetamide and 2,5- dihydroxybenzoic acid' |
|---|---|
| Chemical name | 1:1 co-crystal of 2-oxo-1-pyrrolidinyl)acetamide and 2,5-dihydroxybenzoic acid' |
| Formula | C13 H16 N2 O6 |
| Calculated formula | C13 H16 N2 O6 |
| SMILES | O=C1N(CCC1)CC(=O)N.Oc1c(cc(O)cc1)C(=O)O |
| Title of publication | Crystal engineering of pharmaceutical co-crystals from polymorphic active pharmaceutical ingredients |
| Authors of publication | Vishweshwar, Peddy; McMahon, Jennifer A.; Peterson, Matthew L.; Hickey, Magali B.; Shattock, Tanise R.; Zaworotko, Michael J. |
| Journal of publication | Chemical Communications |
| Year of publication | 2005 |
| Journal issue | 36 |
| Pages of publication | 4601 - 4603 |
| a | 27.896 ± 0.003 Å |
| b | 5.1762 ± 0.0005 Å |
| c | 19.7879 ± 0.0018 Å |
| α | 90° |
| β | 101.09 ± 0.002° |
| γ | 90° |
| Cell volume | 2803.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180228 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/14. |
7111483.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 {}' |
7111483.cif |
| 96538 | 2014-01-29 | cif/ Adding structures of 7111483, 7111484 via cif-deposit CGI script. |
7111483.cif |
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Users of the data should acknowledge the original authors of the
structural data.