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Information card for entry 2021070
Preview
Coordinates | 2021070.cif |
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Structure factors | 2021070.hkl |
Original IUCr paper | HTML |
Common name | Trimethoprimium 3-chlorothiophene-2-carboxylate monohydrate |
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Chemical name | 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 3-chlorothiophene-2-carboxylate monohydrate |
Formula | C19 H23 Cl N4 O6 S |
Calculated formula | C19 H23 Cl N4 O6 S |
SMILES | [nH+]1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.Clc1c(scc1)C(=O)[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 | 16.973 ± 0.0005 Å |
b | 6.8689 ± 0.0001 Å |
c | 19.6051 ± 0.0005 Å |
α | 90° |
β | 109.321 ± 0.003° |
γ | 90° |
Cell volume | 2156.95 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0565 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.1368 |
Weighted residual factors for all reflections included in the refinement | 0.1481 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2021070.html
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