Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7158036
Preview
| Coordinates | 7158036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-2-(4-methoxybenzylidene)-4-isopropoxy-4-oxobutanoic acid |
|---|---|
| Formula | C15 H18 O5 |
| Calculated formula | C15 H18 O5 |
| Title of publication | Matsuda-Heck arylation of itaconates: a versatile approach to heterocycles from a renewable resource. |
| Authors of publication | Krause, Andreas; Sperlich, Eric; Schmidt, Bernd |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 4292 - 4302 |
| a | 29.6153 ± 0.0012 Å |
| b | 4.8689 ± 0.0001 Å |
| c | 20.5 ± 0.0009 Å |
| α | 90° |
| β | 104.698 ± 0.003° |
| γ | 90° |
| Cell volume | 2859.25 ± 0.18 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7158036.cif |
| 266159 | 2021-06-05 | cif/ Updating files of 7158035, 7158036 Original log message: Adding full bibliography for 7158035--7158036.cif. |
7158036.cif |
| 264387 | 2021-04-22 | cif/ Adding structures of 7158036 via cif-deposit CGI script. |
7158036.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.