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Information card for entry 2020287
Preview
| Coordinates | 2020287.cif |
|---|---|
| Structure factors | 2020287.hkl |
| Original IUCr paper | HTML |
| Common name | Thymine‒β-resorcylic acid‒water (1/1/1) |
|---|---|
| Chemical name | 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒2,4-dihydroxybenzoic acid‒water (1/1/1) |
| Formula | C12 H14 N2 O7 |
| Calculated formula | C12 H14 N2 O7 |
| SMILES | c1(c(cc(cc1)O)O)C(=O)O.C1(=O)NC=C(C(=O)N1)C.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 | 26.534 ± 0.002 Å |
| b | 6.5377 ± 0.0006 Å |
| c | 7.6136 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1320.7 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
2020287.cif 2020287.hkl |
| 170205 | 2015-11-08 | cif/ hkl/ Adding structures of 2020286, 2020287 via cif-deposit CGI script. |
2020287.cif 2020287.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.