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Information card for entry 7226058
Preview
| Coordinates | 7226058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 9 in manuscript |
|---|---|
| Formula | C11 H14 O3 |
| Calculated formula | C11 H14 O3 |
| SMILES | c1(O)c2c(ccc1COCC)COC2 |
| Title of publication | Synthesis of phenols from hydroxymethylfurfural (HMF) |
| Authors of publication | Tšupova, Svetlana; Rominger, Frank; Rudolph, Matthias; Hashmi, A. Stephen K. |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 5800 |
| a | 4.5985 ± 0.0006 Å |
| b | 20.751 ± 0.003 Å |
| c | 10.2612 ± 0.0013 Å |
| α | 90° |
| β | 91.893 ± 0.003° |
| γ | 90° |
| Cell volume | 978.6 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| 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. |
7226058.cif |
| 188253 | 2016-11-08 | cif/ Updating files of 7226057, 7226058 Original log message: Adding full bibliography for 7226057--7226058.cif. |
7226058.cif |
| 184700 | 2016-07-28 | cif/ Adding structures of 7226057, 7226058 via cif-deposit CGI script. |
7226058.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.