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Information card for entry 1516528
Preview
| Coordinates | 1516528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H29 F3 Ir N O4 |
|---|---|
| Calculated formula | C26 H29 F3 Ir N O4 |
| SMILES | [Ir]12345([n]6ccccc6c6c5cc(cc6)C(F)(F)F)(OC(=O)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.OC(=O)C |
| Title of publication | N-substituted hydroxylamines as synthetically versatile amino sources in the iridium-catalyzed mild C-h amidation reaction. |
| Authors of publication | Patel, Pitambar; Chang, Sukbok |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 12 |
| Pages of publication | 3328 - 3331 |
| a | 16.479 ± 0.0008 Å |
| b | 8.855 ± 0.0004 Å |
| c | 17.7803 ± 0.0009 Å |
| α | 90° |
| β | 103.143 ± 0.002° |
| γ | 90° |
| Cell volume | 2526.6 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| 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 |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516528.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 {}' |
1516528.cif |
| 119298 | 2014-07-05 | cif/ Updating files of 1516527, 1516528, 1516529 Original log message: Adding full bibliography for 1516527--1516529.cif. |
1516528.cif |
| 116011 | 2014-06-06 | cif/ Adding structures of 1516528 via cif-deposit CGI script. |
1516528.cif |
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Users of the data should acknowledge the original authors of the
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