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Information card for entry 7151988
Preview
| Coordinates | 7151988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N2 O4 |
|---|---|
| Calculated formula | C23 H22 N2 O4 |
| SMILES | N12C(=O)[C@@](C[C@H]1CO[C@@H]2c1ccccc1)([C@@H](C#N)c1ccccc1)C(=O)OCC |
| Title of publication | Spirocyclic systems derived from pyroglutamic acid. |
| Authors of publication | Cowley, Andrew R.; Hill, Thomas J.; Kocis, Petr; Moloney, Mark G.; Stevenson, Robert D.; Thompson, Amber L. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 7042 - 7056 |
| a | 9.7445 ± 0.0002 Å |
| b | 9.7445 ± 0.0002 Å |
| c | 37.3937 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3075.02 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections included in the refinement | 0.0555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151988.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151988.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 {}' |
7151988.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151988.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151988.cif |
| 28158 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7151988, 7151989 via cif-deposit CGI script. |
7151988.cif |
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