Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552271
Preview
| Coordinates | 1552271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 I2 O2 |
|---|---|
| Calculated formula | C12 H16 I2 O2 |
| SMILES | IC(I)C(=O)OC12CC3CC(C1)CC(C2)C3 |
| Title of publication | A transition-metal-free & diazo-free styrene cyclopropanation |
| Authors of publication | Herraiz, Ana G.; Suero, Marcos G. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 10.782 ± 0.003 Å |
| b | 12.62 ± 0.003 Å |
| c | 11.033 ± 0.003 Å |
| α | 90° |
| β | 106.298 ± 0.007° |
| γ | 90° |
| Cell volume | 1440.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552271.cif |
| 217801 | 2019-08-29 | cif/ Adding structures of 1552271 via cif-deposit CGI script. |
1552271.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.