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Information card for entry 4114360
Preview
| Coordinates | 4114360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 N2 O5 |
|---|---|
| Calculated formula | C20 H28 N2 O5 |
| SMILES | O1[C@H]2CCCCCC[C@@H]2C[C@H]1CCCOC(=O)Nc1ccc(N(=O)=O)cc1.O1[C@@H]2CCCCCC[C@H]2C[C@@H]1CCCOC(=O)Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Nucleophilic Additions to Fused Bicyclic Five-Membered Ring Oxocarbenium Ions: Evidence for Preferential Attack on the Inside Face |
| Authors of publication | Deborah M. Smith; Michelle B. Tran; K. A. Woerpel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 14149 - 14152 |
| a | 6.1314 ± 0.0003 Å |
| b | 12.8797 ± 0.0007 Å |
| c | 13.1406 ± 0.0007 Å |
| α | 98.324 ± 0.001° |
| β | 103.448 ± 0.001° |
| γ | 101.176 ± 0.001° |
| Cell volume | 970.33 ± 0.09 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114360.cif |
| 178914 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43. |
4114360.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 {}' |
4114360.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114360.cif |
| 67665 | 2012-10-02 | cif/ Adding structures of 4114360 via cif-deposit CGI script. |
4114360.cif |
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Users of the data should acknowledge the original authors of the
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