N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives
Hützler, Wilhelm Maximilian; Egert, Ernst; Acta Crystallographica Section C 70 (2014) 241–249; doi:10.1107/S2053229614001387

data_2019372
_publ_section_title
;
 N---H&#x00B7;&#x00B7;&#x00B7;S and N---H&#x00B7;&#x00B7;&#x00B7;O
 hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the
 crystal structures of eight 2-thiouracil derivatives
;
_journal_coeditor_code           EG3147
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              241
_journal_page_last               249
_journal_paper_doi               10.1107/S2053229614001387
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C7 H10 N2 O S'
_chemical_formula_moiety         'C7 H10 N2 O S'
_chemical_formula_sum            'C7 H10 N2 O S'
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_chemical_name_systematic
;
5-Propyl-2-thiouracil
;
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_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and XP in SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
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_diffrn_reflns_limit_l_min       -13
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_exptl_crystal_colour            colourless
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_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_cell_volume        848.81(18)
_cod_database_code               2019372