Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503914
Preview
| Coordinates | 1503914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N O2 |
|---|---|
| Calculated formula | C12 H15 N O2 |
| SMILES | O[C@@H](c1ccccc1)[C@]1(NC(=O)CC1)C.O[C@H](c1ccccc1)[C@@]1(NC(=O)CC1)C |
| Title of publication | Tethered aminohydroxylation (TA) reaction of amides. |
| Authors of publication | Donohoe, Timothy J.; Callens, Cedric K. A.; Thompson, Amber L. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2305 - 2307 |
| a | 22.3219 ± 0.0004 Å |
| b | 22.3219 ± 0.0004 Å |
| c | 12.1112 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5226.13 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections | 0.1077 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9521 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503914.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 {}' |
1503914.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503914.cif |
| 39189 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503908, 1503909, 1503910, 1503911, 1503912, 1503913, 1503914, 1503915, 1503916, 1503917, 1503918 via cif-deposit CGI script. |
1503914.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.