6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom
Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616011281

data_2020561
_publ_section_title
;
 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil:
 enhancing the hydrogen-bonded synthon motif by replacement of a methylene
 group with an O atom
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616011281
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C4 H7 N4 +, C6 H7 N2 O2 S -'
_chemical_formula_moiety         'C4 H7 N4 +, C6 H7 N2 O2 S -'
_chemical_formula_sum            'C10 H14 N6 O2 S'
_chemical_formula_weight         282.33
_chemical_name_systematic
;
2,4-Diaminopyrimidinium 6-methoxymethyl-2-thiouracilate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
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;
X-AREA (Stoe & Cie, 2001)
;
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;
Mercury (Macrae <i>et al.</i>,  2008) and XP in SHELXTL-Plus (Sheldrick,
2008)
;
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publCIF (Westrip, 2010)
;
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SHELXL2014 (Sheldrick, 2015)
;
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_reflns_limit_l_min       -24
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;
(X-AREA; Stoe & Cie, 2001)
;
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_refine_ls_R_factor_gt           0.0682
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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^)+(0.0789P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1676
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2020561
_shelx_estimated_absorpt_t_min   0.940
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_shelx_res_checksum              96429