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Information card for entry 2020286
Preview
| Coordinates | 2020286.cif |
|---|---|
| Structure factors | 2020286.hkl |
| Original IUCr paper | HTML |
| Common name | β-Resorcylic acid monohydrate |
|---|---|
| Chemical name | 2,4-Dihydroxybenzoic acid monohydrate |
| Formula | C7 H8 O5 |
| Calculated formula | C7 H8 O5 |
| SMILES | c1(c(cc(cc1)O)O)C(=O)O.O |
| Title of publication | Synthon preference in a hydrated β-resorcylic acid structure and its cocrystal with thymine |
| Authors of publication | Sridhar, Balasubramanian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| a | 3.8229 ± 0.0015 Å |
| b | 8.972 ± 0.003 Å |
| c | 11.645 ± 0.004 Å |
| α | 75.011 ± 0.006° |
| β | 89.036 ± 0.006° |
| γ | 81.735 ± 0.006° |
| Cell volume | 381.7 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020286.cif 2020286.hkl |
| 170205 | 2015-11-08 | cif/ hkl/ Adding structures of 2020286, 2020287 via cif-deposit CGI script. |
2020286.cif 2020286.hkl |
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Users of the data should acknowledge the original authors of the
structural data.