Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240718
Preview
| Coordinates | 2240718.cif |
|---|---|
| Structure factors | 2240718.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4-Hydroxy-3,5-dimethylphenyl)(phenyl)methanone |
|---|---|
| Formula | C15 H14 O2 |
| Calculated formula | C15 H14 O2 |
| SMILES | Oc1c(cc(cc1C)C(=O)c1ccccc1)C |
| Title of publication | (4-Hydroxy-3,5-dimethylphenyl)(phenyl)methanone |
| Authors of publication | Dileep, C. S.; Prashanth, T.; Jeyaseelan, S.; Khanum, S. A.; Sridhar, M. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1676 |
| a | 4.7741 ± 0.0013 Å |
| b | 15.198 ± 0.004 Å |
| c | 17.274 ± 0.005 Å |
| α | 90° |
| β | 95.275 ± 0.012° |
| γ | 90° |
| Cell volume | 1248 ± 0.6 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2240718.cif 2240718.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240718.cif 2240718.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240718.cif 2240718.hkl |
| 136877 | 2015-05-18 | cif/ hkl/ Adding structures of 2240718 via cif-deposit CGI script. |
2240718.cif 2240718.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.