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_2020559
_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, C2 H6 O S'
_chemical_formula_moiety         'C6 H8 N2 O2 S, C2 H6 O S'
_chemical_formula_sum            'C8 H14 N2 O3 S2'
_chemical_formula_weight         250.33
_chemical_name_systematic
;
6-Methoxymethyl-2-thiouracil--dimethyl sulfoxide (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   8.3032(8)
_cell_measurement_reflns_used    9266
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_cell_volume                     1200.46(18)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
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         25.831
_diffrn_reflns_theta_min         3.369
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
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_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.050
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1908
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3632sup1.cif
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_cod_database_code               2020559
_cod_database_fobs_code          2020559
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.979
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_shelx_res_checksum              22497