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Information card for entry 1519151
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| Coordinates | 1519151.cif |
|---|
| Formula | C9 H10 O3 |
|---|---|
| Calculated formula | C9 H10 O3 |
| SMILES | O(CC)C(=O)c1ccc(O)cc1 |
| Title of publication | C9H10O3 |
| Authors of publication | McCalman, Lesley; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1994 |
| Pages of publication | 818 |
| a | 11.336 ± 0.009 Å |
| b | 12.996 ± 0.003 Å |
| c | 11.379 ± 0.002 Å |
| α | 90° |
| β | 108.85 ± 0.04° |
| γ | 90° |
| Cell volume | 1586.5 ± 1.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0938 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519151.cif |
| 135463 | 2015-04-30 | cif/ Adding structures of 1519151 via cif-deposit CGI script. |
1519151.cif |
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Users of the data should acknowledge the original authors of the
structural data.