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_2020560
_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          'C6 H8 N2 O2 S, C5 H9 N O'
_chemical_formula_moiety         'C6 H8 N2 O2 S, C5 H9 N O'
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_chemical_name_systematic
;
6-Methoxymethyl-2-thiouracil--1-methylpyrrolidin-2-one (1/1)
;
_space_group_crystal_system      triclinic
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;
X-AREA (Stoe & Cie, 2001)
;
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;
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_theta_max         25.828
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;
(X-AREA; Stoe & Cie, 2001)
;
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.1726P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2020560
_shelx_estimated_absorpt_t_min   0.892
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_shelx_hkl_checksum              46060
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