Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240624
Preview
| Coordinates | 2240624.cif |
|---|---|
| Structure factors | 2240624.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(Diphenylphosphoryl)-3,3-dimethylbutan-2-one |
|---|---|
| Formula | C18 H21 O2 P |
| Calculated formula | C18 H21 O2 P |
| SMILES | P(=O)(CC(=O)C(C)(C)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of 1-(4-chlorophenyl)-2-(diphenylphosphoryl)ethan-1-one and 1-(diphenylphosphoryl)-3,3-dimethylbutan-2-one |
| Authors of publication | Leach, Erin G.; Kulesza, Alyssa A.; Staples, Richard J.; Biros, Shannon M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 523 - 527 |
| a | 8.3416 ± 0.0002 Å |
| b | 10.5161 ± 0.0002 Å |
| c | 10.279 ± 0.0002 Å |
| α | 90° |
| β | 112.212 ± 0.001° |
| γ | 90° |
| Cell volume | 834.77 ± 0.03 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173.02 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240624.cif 2240624.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240624.cif 2240624.hkl |
| 136415 | 2015-05-13 | cif/ hkl/ Adding structures of 2240623, 2240624 via cif-deposit CGI script. |
2240624.cif 2240624.hkl |
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.