Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112561
Preview
| Coordinates | 7112561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H28 K N O2 |
|---|---|
| Calculated formula | C18 H28 K N O2 |
| Title of publication | Direct benzylic metalation of a phenethylamine derivative: potassium as the key to both generation and stabilization of a labile anion. |
| Authors of publication | Unkelbach, Christian; Rosenbaum, Hannah S.; Strohmann, Carsten |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2012 |
| Journal volume | 48 |
| Journal issue | 86 |
| Pages of publication | 10612 - 10614 |
| a | 9.5449 ± 0.0006 Å |
| b | 9.8534 ± 0.0005 Å |
| c | 11.6027 ± 0.0006 Å |
| α | 81.047 ± 0.005° |
| β | 74.192 ± 0.005° |
| γ | 61.176 ± 0.006° |
| Cell volume | 919.49 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0853 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180239 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112561.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 {}' |
7112561.cif |
| 110819 | 2014-04-20 | cif/ Adding structures of 7112558, 7112559, 7112560, 7112561, 7112562 via cif-deposit CGI script. |
7112561.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.