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Information card for entry 4082232
Preview
| Coordinates | 4082232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 N2 O3 |
|---|---|
| Calculated formula | C16 H16 N2 O3 |
| SMILES | C1C=C[C@H]2[C@H](C[C@H](Cn3cnc4ccccc4c3=O)O2)O1.C1C=C[C@@H]2[C@@H](C[C@@H](Cn3cnc4ccccc4c3=O)O2)O1 |
| Title of publication | Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes and Olefins at Organomolybdenum Enantiomeric Scaffolds |
| Authors of publication | Chen, Wenyong; Sana, Kasinath; Jiang, Yi; Meyer, Esmerelda V. S.; Lapp, Stacey; Galinski, Mary R.; Liebeskind, Lanny S. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7594 |
| a | 13.934 ± 0.002 Å |
| b | 11.833 ± 0.0018 Å |
| c | 8.6474 ± 0.0014 Å |
| α | 90° |
| β | 107.603 ± 0.003° |
| γ | 90° |
| Cell volume | 1359 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.18 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0949 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1622 |
| Weighted residual factors for all reflections included in the refinement | 0.1853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082232.cif |
| 178711 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22. |
4082232.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 {}' |
4082232.cif |
| 92247 | 2014-01-12 | cif/ Adding structures of 4082230, 4082231, 4082232 via cif-deposit CGI script. |
4082232.cif |
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Users of the data should acknowledge the original authors of the
structural data.