Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514400
Preview
| Coordinates | 4514400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 O2 |
|---|---|
| Calculated formula | C27 H18 O2 |
| SMILES | O=C1C(=C\c2c3c(ccc2)cccc3)\CC(=O)c2c(c3c1cccc3)cccc2 |
| Title of publication | Organophosphine-Catalyzed Intramolecular Hydroacylation of Activated Alkynes |
| Authors of publication | Mondal, Atanu; Hazra, Raju; Grover, Jagdeep; Raghu, Moluguri; Ramasastry, S. S. V. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 2748 |
| a | 17.4516 ± 0.0009 Å |
| b | 7.5513 ± 0.0004 Å |
| c | 15.134 ± 0.0008 Å |
| α | 90° |
| β | 107.604 ± 0.006° |
| γ | 90° |
| Cell volume | 1900.99 ± 0.18 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.2215 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.1897 |
| Weighted residual factors for all reflections included in the refinement | 0.2728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0947 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4514400.cif |
| 255805 | 2020-09-02 | cif/4 Fixing Z values and formulae |
4514400.cif |
| 227500 | 2019-11-12 | cif/ Updating files of 4514400 Original log message: Adding full bibliography for 4514400.cif. |
4514400.cif |
| 206677 | 2018-02-28 | cif/ Adding structures of 4514400 via cif-deposit CGI script. |
4514400.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.