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Information card for entry 7225779
Preview
| Coordinates | 7225779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 O2 |
|---|---|
| Calculated formula | C17 H12 O2 |
| SMILES | o1c(c2ccccc2)cc(cc1=O)c1ccccc1 |
| Title of publication | Carboxylative cyclization of substituted propenyl ketones using CO2: transition-metal-free synthesis of α-pyrones |
| Authors of publication | Zhang, Wen-Zhen; Yang, Ming-Wang; Lu, Xiao-Bing |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 4181 |
| a | 7.1649 ± 0.0011 Å |
| b | 7.1976 ± 0.0011 Å |
| c | 25.276 ± 0.004 Å |
| α | 92.384 ± 0.003° |
| β | 92.571 ± 0.003° |
| γ | 90.05 ± 0.003° |
| Cell volume | 1301 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0921 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.251 |
| Weighted residual factors for all reflections included in the refinement | 0.2593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225779.cif |
| 185555 | 2016-08-07 | cif/ Updating files of 7225779 Original log message: Adding full bibliography for 7225779.cif. |
7225779.cif |
| 184091 | 2016-07-01 | cif/ Adding structures of 7225779 via cif-deposit CGI script. |
7225779.cif |
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Users of the data should acknowledge the original authors of the
structural data.