Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106147
Preview
| Coordinates | 8106147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-methoxy-6-phenyl-2H-pyran-2-one |
|---|---|
| Formula | C12 H10 O3 |
| Calculated formula | C12 H10 O3 |
| SMILES | COc1cc(=O)oc(c1)c1ccccc1 |
| Title of publication | Crystal structure of 4-methoxy-6-phenyl-2H-pyran-2-one, C12H10O3 |
| Authors of publication | Obi, Grace; Zamisa, Sizwe J.; Heerden, Fanie R. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 3 |
| Pages of publication | 343 - 344 |
| a | 7.2709 ± 0.0005 Å |
| b | 7.3228 ± 0.0005 Å |
| c | 9.467 ± 0.0007 Å |
| α | 82.241 ± 0.004° |
| β | 88.161 ± 0.003° |
| γ | 70.192 ± 0.005° |
| Cell volume | 469.84 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279381 (current) | 2022-11-18 | cif/ Adding structures of 8106147 via cif-deposit CGI script. |
8106147.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.