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_2016479
_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 O3'
_chemical_formula_moiety         'C9 H10 N4 O3'
_chemical_formula_sum            'C9 H10 N4 O3'
_chemical_formula_weight         222.21
_chemical_name_systematic
;
2-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-
ylcarbonyl)acetonitrile
;
_space_group_IT_number           15
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_cell_angle_gamma                90.00
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_cell_length_c                   18.6139(17)
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_cell_measurement_theta_min      3.83
_cell_volume                     1892.0(4)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
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'SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)'
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'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -24
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_exptl_absorpt_correction_T_min  0.952
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
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_refine_ls_R_factor_gt           0.0482
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0634P)^2^+2.0582P] where P=(Fo^2^+2Fc^2^)/3'
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