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_2021074
_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          'C12 H14 Cl N4 +, C5 H2 Br O2 S -'
_chemical_formula_moiety         'C12 H14 Cl N4 +, C5 H2 Br O2 S -'
_chemical_formula_sum            'C17 H16 Br Cl N4 O2 S'
_chemical_formula_weight         455.76
_chemical_name_common
;
Pyrimethaminium 5-bromothiophene-2-carboxylate
;
_chemical_name_systematic
;
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium
5-bromothiophene-2-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
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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)
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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   1.058
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'w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+5.1068P] where P=(Fo^2^+2Fc^2^)/3'
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