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Information card for entry 7125081
Preview
| Coordinates | 7125081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 O3 |
|---|---|
| Calculated formula | C22 H28 O3 |
| Title of publication | The Z-enoate assisted, Meyer-Schuster rearrangement cascade: unconventional synthesis of α-arylenone esters. |
| Authors of publication | Tharra, Prabhakararao; Baire, Beeraiah |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 82 |
| Pages of publication | 12147 - 12150 |
| a | 7.8366 ± 0.0004 Å |
| b | 8.8547 ± 0.0004 Å |
| c | 14.3134 ± 0.0006 Å |
| α | 84.725 ± 0.002° |
| β | 88.103 ± 0.002° |
| γ | 87.621 ± 0.002° |
| Cell volume | 987.73 ± 0.08 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125081.cif |
| 234494 | 2019-11-23 | cif/ Adding structures of 7125081 via cif-deposit CGI script. |
7125081.cif |
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Users of the data should acknowledge the original authors of the
structural data.