Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7120854
Preview
| Coordinates | 7120854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-methoxy-3-(2-methoxy-3-phenylcyclopropyl)propanoic acid |
|---|---|
| Formula | C14 H18 O4 |
| Calculated formula | C14 H18 O4 |
| Title of publication | Evidence for Heterolytic Cleavage of a Cyclic Oxonium Ylide: Implications for the Mechanism of the Stevens [1,2]-Shift |
| Authors of publication | Hosseini, Seyedeh Nargess; Johnston, Jeffrey R.; West, Frederick G. |
| Journal of publication | Chemical Communications |
| Year of publication | 2017 |
| a | 8.3677 ± 0.0006 Å |
| b | 38.144 ± 0.003 Å |
| c | 8.4959 ± 0.0006 Å |
| α | 90° |
| β | 90.9892 ± 0.001° |
| γ | 90° |
| Cell volume | 2711.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202933 (current) | 2017-11-08 | cif/ Adding structures of 7120854 via cif-deposit CGI script. |
7120854.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.