Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070826
Preview
| Coordinates | 4070826.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H27 N3 O |
|---|---|
| Calculated formula | C28 H27 N3 O |
| SMILES | [nH]1cccc1/C=N/c1ccc2ccccc2c1c1c2ccccc2ccc1N(C)C.OC |
| Title of publication | Enantioselective Hydroamination/Cyclization Catalyzed by Organolanthanide Amides Derived from a New Chiral Ligand, (S)-2-(Pyrrol-2-ylmethyleneamino)-2′-(dimethylamino)-1,1′-binaphthyl |
| Authors of publication | Zi, Guofu; Xiang, Li; Song, Haibin |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 6 |
| Pages of publication | 1242 |
| a | 8.8927 ± 0.0015 Å |
| b | 14.556 ± 0.003 Å |
| c | 9.4158 ± 0.0017 Å |
| α | 90° |
| β | 107.08 ± 0.003° |
| γ | 90° |
| Cell volume | 1165 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178597 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08. |
4070826.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 {}' |
4070826.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070826.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070826.cif |
| 42728 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070826, 4070827, 4070828, 4070829 via cif-deposit CGI script. |
4070826.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.