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Information card for entry 7152702
Preview
| Coordinates | 7152702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 N O4 |
|---|---|
| Calculated formula | C10 H13 N O4 |
| SMILES | O=C1OC(OC(=O)C21N=C(CC2)C)(C)C |
| Title of publication | Rapid synthesis of substituted pyrrolines and pyrrolidines by nucleophilic ring closure at activated oximes. |
| Authors of publication | Chandan, Nandkishor; Thompson, Amber L.; Moloney, Mark G. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 39 |
| Pages of publication | 7863 - 7868 |
| a | 26.1913 ± 0.0002 Å |
| b | 7.9118 ± 0.0001 Å |
| c | 23.6522 ± 0.0003 Å |
| α | 90° |
| β | 122.556 ± 0.0005° |
| γ | 90° |
| Cell volume | 4131.06 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections | 0.1314 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9355 |
| 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. |
7152702.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7152702.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 {}' |
7152702.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152702.cif |
| 71728 | 2013-01-20 | cif/ Adding structures of 7152700, 7152701, 7152702 via cif-deposit CGI script. |
7152702.cif |
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Users of the data should acknowledge the original authors of the
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