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_2020557
_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, C3 H7 N O'
_chemical_formula_moiety         'C6 H8 N2 O2 S, C3 H7 N O'
_chemical_formula_sum            'C9 H15 N3 O3 S'
_chemical_formula_weight         245.30
_chemical_name_systematic
'6-Methoxymethyl-2-thiouracil--<i>N</i>,<i>N</i>-dimethylformamide (1/1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   8.9841(17)
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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)
;
_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_measurement_device_type  'Stoe IPDS II two-circle'
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.608
_diffrn_reflns_theta_min         3.415
_exptl_absorpt_coefficient_mu    0.266
_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          0.280
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_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0453
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.1405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2024
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3632sup1.cif
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_cod_database_code               2020557
_cod_database_fobs_code          2020557
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              30512
_shelx_res_checksum              32338