Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4120679
Preview
| Coordinates | 4120679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 O6 P |
|---|---|
| Calculated formula | C18 H21 O6 P |
| SMILES | P(=O)(OCC)(OCC)[C@]1(OC(=O)C[C@H]1c1occc1)c1ccccc1 |
| Title of publication | Asymmetric Homoenolate Additions to Acyl Phosphonates through Rational Design of a Tailored N-Heterocyclic Carbene Catalyst. |
| Authors of publication | Jang, Ki Po; Hutson, Gerri E.; Johnston, Ryne C.; McCusker, Elizabeth O.; Cheong, Paul H.-Y.; Scheidt, Karl A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 1 |
| Pages of publication | 76 - 79 |
| a | 7.1747 ± 0.0002 Å |
| b | 7.9625 ± 0.0003 Å |
| c | 8.5502 ± 0.0003 Å |
| α | 69.509 ± 0.001° |
| β | 84.347 ± 0.001° |
| γ | 75.715 ± 0.001° |
| Cell volume | 443.37 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120679.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120679.cif |
| 106662 | 2014-03-15 | cif/ Adding structures of 4120679 via cif-deposit CGI script. |
4120679.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.