Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514622
Preview
| Coordinates | 4514622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H57 F6 N5 O6 |
|---|---|
| Calculated formula | C44 H57 F6 N5 O6 |
| Title of publication | Synthesis of 2H-Chromenes via Hydrazine-Catalyzed Ring-Closing Carbonyl-Olefin Metathesis |
| Authors of publication | Zhang, Yunfei; Jermaks, Janis; MacMillan, Samantha N.; Lambert, Tristan H. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9259 |
| a | 17.95158 ± 0.00009 Å |
| b | 10.14969 ± 0.00005 Å |
| c | 23.05206 ± 0.00013 Å |
| α | 90° |
| β | 98.418 ± 0.0005° |
| γ | 90° |
| Cell volume | 4154.9 ± 0.04 Å3 |
| Cell temperature | 99.96 ± 0.1 K |
| Ambient diffraction temperature | 99.96 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514622.cif |
| 219807 | 2019-10-28 | cif/ Adding structures of 4514622 via cif-deposit CGI script. |
4514622.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.