Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025092
Preview
| Coordinates | 4025092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H38 N2 O2 |
|---|---|
| Calculated formula | C23 H38 N2 O2 |
| SMILES | C12(CC[C@@H]3C(C(C)C)(ON=C13)C(C)C)CC[C@@H]1C(C(C)C)(ON=C21)C(C)C.C12(CC[C@H]3C(C(C)C)(ON=C13)C(C)C)CC[C@H]1C(C(C)C)(ON=C21)C(C)C |
| Title of publication | Enantioselective Intramolecular Oxidative Aminocarbonylation of Alkenylureas Catalyzed by Palladium-Spiro Bis(isoxazoline) Complexes |
| Authors of publication | Tetsuya Tsujihara; Toshio Shinohara; Kazuhiro Takenaka; Shinobu Takizawa; Kiyotaka Onitsuka; Minoru Hatanaka; Hiroaki Sasai |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 9274 - 9279 |
| a | 6.996 ± 0.006 Å |
| b | 26.305 ± 0.004 Å |
| c | 11.977 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2204 ± 2 Å3 |
| Cell temperature | 198.1 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4025092.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025092.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025092.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4025092.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4025092.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.