Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515268
Preview
| Coordinates | 1515268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H21 N O6 |
|---|---|
| Calculated formula | C18 H21 N O6 |
| SMILES | O1C2(OC(=O)C(C1=O)[C@H]([C@@H](N(=O)=O)C)c1ccccc1)CCCCC2 |
| Title of publication | Enantio- and diastereoselective addition of cyclohexyl Meldrum's acid to β- and α,β-disubstituted nitroalkenes via N-sulfinyl urea catalysis |
| Authors of publication | Kimmel, Kyle L.; Weaver, Jimmie D.; Ellman, Jonathan A. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 121 |
| a | 11.3125 ± 0.0002 Å |
| b | 12.0218 ± 0.0002 Å |
| c | 13.7304 ± 0.001 Å |
| α | 102.179 ± 0.007° |
| β | 107.108 ± 0.008° |
| γ | 93.227 ± 0.007° |
| Cell volume | 1730.44 ± 0.17 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1515268.cif |
| 110922 | 2014-04-20 | cif/ Adding structures of 1515268 via cif-deposit CGI script. |
1515268.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.