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Information card for entry 1543125
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| Coordinates | 1543125.cif |
|---|---|
| Structure factors | 1543125.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Hydroxy-4-(hydroxymethyl)-2-oxo-2<i>H</i>-chromene |
|---|---|
| Formula | C10 H8 O4 |
| Calculated formula | C10 H8 O4 |
| SMILES | Oc1ccc2c(oc(=O)cc2CO)c1 |
| Title of publication | 7-Hydroxy-4-(hydroxymethyl)coumarin |
| Authors of publication | Bai, Jun-Hua; Dong, Jin-Long |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160598 |
| a | 13.217 ± 0.01 Å |
| b | 9.831 ± 0.007 Å |
| c | 13.627 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1771 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182158 (current) | 2016-04-16 | cif/ hkl/ Adding structures of 1543125 via cif-deposit CGI script. |
1543125.cif 1543125.hkl |
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