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Information card for entry 7155287
Preview
| Coordinates | 7155287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 O4 |
|---|---|
| Calculated formula | C10 H12 O4 |
| SMILES | Oc1c(OC)cc(cc1)CC(=O)CO |
| Title of publication | The synthesis and analysis of lignin-bound Hibbert ketone structures in technical lignins. |
| Authors of publication | Miles-Barrett, Daniel M; Neal, Andrew R.; Hand, Calum; Montgomery, James R. D.; Panovic, Isabella; Ojo, O. Stephen; Lancefield, Christopher S.; Cordes, David B.; Slawin, Alexandra M. Z.; Lebl, Tomas; Westwood, Nicholas J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 42 |
| Pages of publication | 10023 - 10030 |
| a | 5.1845 ± 0.0007 Å |
| b | 11.6355 ± 0.0015 Å |
| c | 16.143 ± 0.002 Å |
| α | 90° |
| β | 95.867 ± 0.003° |
| γ | 90° |
| Cell volume | 968.7 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155287.cif |
| 188307 | 2016-11-08 | cif/ Updating files of 7155287, 7155288 Original log message: Adding full bibliography for 7155287--7155288.cif. |
7155287.cif |
| 186736 | 2016-09-23 | cif/ Adding structures of 7155287, 7155288 via cif-deposit CGI script. |
7155287.cif |
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Users of the data should acknowledge the original authors of the
structural data.