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Information card for entry 8105667
Preview
| Coordinates | 8105667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H12 O4 |
|---|---|
| Calculated formula | C11 H12 O4 |
| SMILES | Oc1c2c(c(c(OC)c1C)C)COC2=O |
| Title of publication | Crystal structure of 7-hydroxy-5-methoxy-4,6-dimethylisobenzofuran-1(3H)-one, C11H12O4 |
| Authors of publication | Chen, Pei-Wen; Tao, Yi-Wen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 423 - 424 |
| a | 7.1609 ± 0.0003 Å |
| b | 4.6329 ± 0.0002 Å |
| c | 30.0028 ± 0.0014 Å |
| α | 90° |
| β | 96.635 ± 0.004° |
| γ | 90° |
| Cell volume | 988.7 ± 0.08 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0884 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1663 |
| Weighted residual factors for all reflections included in the refinement | 0.1761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276743 (current) | 2022-07-11 | cif/ Adding structures of 8105667 via cif-deposit CGI script. |
8105667.cif |
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Users of the data should acknowledge the original authors of the
structural data.