Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine
Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618004072

data_2021071
_publ_section_title
;
 Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs
 trimethoprim and pyrimethamine
;
_journal_coeditor_code           CU3126
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618004072
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C14 H19 N4 O3 +, C6 H5 O2 S -, H2 O'
_chemical_formula_moiety         'C14 H19 N4 O3 +, C6 H5 O2 S -, H2 O'
_chemical_formula_sum            'C20 H26 N4 O6 S'
_chemical_formula_weight         450.51
_chemical_name_common
;
Trimethoprimium 5-methylthiophene-2-carboxylate monohydrate
;
_chemical_name_systematic
;
2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
5-methylthiophene-2-carboxylate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_hydrogens   mixed
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;
CrysAlis PRO (Agilent, 2013)
;
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CrysAlis PRO (Agilent, 2013)
;
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CrysAlis PRO (Agilent, 2013)
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PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008) and
<i>POV-RAY for Windows</i> (Cason, 2004)
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PLATON (Spek, 2009)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
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;
Agilent SuperNova Dual Source diffractometer with an Atlas detector
;
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;
(CrysAlis PRO; Agilent, 2013)
;
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_refine_ls_extinction_method
;
SHELXT (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.028
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.1910P] where P=(Fo^2^+2Fc^2^)/3'
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