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_2020558
_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, C4 H9 N O'
_chemical_formula_moiety         'C6 H8 N2 O2 S, C4 H9 N O'
_chemical_formula_sum            'C10 H17 N3 O3 S'
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_chemical_name_systematic
;
6-Methoxymethyl-2-thiouracil--<i>N</i>,<i>N</i>-dimethylacetamide (1/1)
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and XP in SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
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publCIF (Westrip, 2010)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.858
_diffrn_reflns_theta_min         3.290
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.000
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;
(X-AREA; Stoe & Cie, 2001)
;
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
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_refine_ls_number_reflns         2436
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                1840
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3632sup1.cif
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_cod_database_fobs_code          2020558
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              99363
_shelx_res_checksum              94356