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Information card for entry 4082483
Preview
| Coordinates | 4082483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 N O P |
|---|---|
| Calculated formula | C16 H16 N O P |
| SMILES | N1(C=Pc2ccccc12)[C@@H](C)c1ccc(cc1)OC |
| Title of publication | Enantiomerically Pure N Chirally Substituted 1,3-Benzazaphospholes: Synthesis, Reactivity towardtBuLi, and Conversion to Functionalized Benzazaphospholes and Catalytically Useful Dihydrobenzazaphospholes |
| Authors of publication | Ghalib, Mohammed; Jones, Peter G.; Lysenko, Sergej; Heinicke, Joachim W. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 3 |
| Pages of publication | 804 |
| a | 7.71 ± 0.0003 Å |
| b | 8.008 ± 0.0004 Å |
| c | 11.3519 ± 0.0004 Å |
| α | 90° |
| β | 94.838 ± 0.005° |
| γ | 90° |
| Cell volume | 698.39 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections included in the refinement | 0.0621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| 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. |
4082483.cif |
| 178713 | 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 4/08/24. |
4082483.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 {}' |
4082483.cif |
| 104418 | 2014-03-11 | cif/ Adding structures of 4082482, 4082483 via cif-deposit CGI script. |
4082483.cif |
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Users of the data should acknowledge the original authors of the
structural data.