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Information card for entry 2021072
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| Coordinates | 2021072.cif |
|---|---|
| Structure factors | 2021072.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethoprimium anthracene-9-carboxylate sesquihydrate |
|---|---|
| Chemical name | 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium anthracene-9-carboxylate sesquihydrate |
| Formula | C29 H31 N4 O6.5 |
| Calculated formula | C29 H31 N4 O6.5 |
| SMILES | [nH+]1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.[O-]C(=O)c1c2ccccc2cc2ccccc12.O.O |
| Title of publication | Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine |
| Authors of publication | Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 11.168 ± 0.0005 Å |
| b | 16.1913 ± 0.0005 Å |
| c | 16.2434 ± 0.0005 Å |
| α | 106.203 ± 0.003° |
| β | 101.386 ± 0.003° |
| γ | 90.029 ± 0.003° |
| Cell volume | 2760.2 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2021072.cif 2021072.hkl |
| 207090 | 2018-03-24 | cif/ hkl/ Adding structures of 2021068, 2021069, 2021070, 2021071, 2021072, 2021073, 2021074, 2021075, 2021076 via cif-deposit CGI script. |
2021072.cif 2021072.hkl |
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Users of the data should acknowledge the original authors of the
structural data.