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Information card for entry 2003250
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| Coordinates | 2003250.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H12 O4 |
|---|---|
| Calculated formula | C12 H12 O4 |
| SMILES | O=C1C[C@H](O)[C@@H](C(=C1)c1cccc(c1)O)O |
| Title of publication | Microbial Transformation of a Dihydroxybiphenyl |
| Authors of publication | Sondossi, M.; Lloyd, B. A.; Bariault, D.; Sylvestre, M.; Simard, M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 3 |
| Pages of publication | 491 - 494 |
| a | 6.929 ± 0.003 Å |
| b | 6.725 ± 0.003 Å |
| c | 10.778 ± 0.005 Å |
| α | 90° |
| β | 99.27 ± 0.04° |
| γ | 90° |
| Cell volume | 495.7 ± 0.4 Å3 |
| Cell temperature | 235 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Goodness-of-fit parameter for significantly intense reflections | 2.84 |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.