Four products from the cyanoacetylation of pyrimidines: hydrogen-bonded dimers, π-stacked hydrogen-bonded chains and hydrogen-bonded chains of edge-fused rings
Trilleras, Jorge; Low, John N.; Cobo, Justo; Marchal, Antonio; Glidewell, Christopher; Acta Crystallographica Section C 64 (2008) o149–o154; doi:10.1107/S0108270108003557

data_2016480
_publ_section_title
;
 Four products from the cyanoacetylation of pyrimidines:
 hydrogen-bonded dimers, \p-stacked hydrogen-bonded chains and
 hydrogen-bonded chains of edge-fused rings
;
_journal_coeditor_code           GA3078
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o149
_journal_page_last               o154
_journal_paper_doi               10.1107/S0108270108003557
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H10 N4 O2 S'
_chemical_formula_moiety         'C9 H10 N4 O2 S'
_chemical_formula_sum            'C9 H10 N4 O2 S'
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_chemical_name_systematic
;
2-cyano-<i>N</i>-[6-methoxy-2-(methylsulfanyl)pyrimidin-4-yl]acetamide
;
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_computing_data_collection       'COLLECT (Nonius, 1999)'
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'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
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'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.52
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+2.9264P] where P=(Fo^2^+2Fc^2^)/3'
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