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Information card for entry 1559408
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| Coordinates | 1559408.cif |
|---|---|
| Structure factors | 1559408.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (8-Hydroxy-6-methoxy-1-oxo-1<i>H</i>-isochromen-3-yl)methyl formate |
|---|---|
| Formula | C12 H10 O6 |
| Calculated formula | C12 H10 O6 |
| SMILES | O=c1oc(cc2cc(OC)cc(O)c12)COC=O |
| Title of publication | (8-Hydroxy-6-methoxy-1-oxo-1<i>H</i>-isochromen-3-yl)methyl formate: a supramolecular framework |
| Authors of publication | Tiouabi, Mustapha; Tabacchi, Raphaël; Stoeckli-Evans, Helen |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | x201391 |
| a | 25.006 ± 0.002 Å |
| b | 5.0337 ± 0.0006 Å |
| c | 8.5646 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1078.05 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258593 (current) | 2020-10-24 | cif/ hkl/ Adding structures of 1559408 via cif-deposit CGI script. |
1559408.cif 1559408.hkl |
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