Crystal structure of 2,4-diamino-6-oxo-3,6-dihydropyrimidin-1-ium <i>p</i>-toluenesulfonate
Mamallan, Krishnasamy; Tagore, Sadasivam Sharmila; Gomathi, Sundaramoorthy; Sethuraman, Velusamy; Acta Crystallographica Section E 71 (2015) 476–478; doi:10.1107/S2056989015006787

data_2240703
_publ_section_title
;
 Crystal structure of 2,4-diamino-6-oxo-3,6-dihydropyrimidin-1-ium
 <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           SU5107
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              476
_journal_page_last               478
_journal_paper_doi               10.1107/S2056989015006787
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C4 H7 N4 O1 +, C7 H7 O3 S1 -'
_chemical_formula_moiety         'C4 H7 N4 O1 +, C7 H7 O3 S1 -'
_chemical_formula_sum            'C11 H14 N4 O4 S'
_chemical_formula_weight         298.33
_chemical_name_systematic
;
2,4-Diamino-6-oxo-3,6-dihydropyrimidin-1-ium
<i>p</i>-toluenesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.4280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.8628(7)
_cell_length_b                   6.5559(2)
_cell_length_c                   13.1565(3)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.7
_cell_volume                     2645.26(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14972
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+1.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                2986
_reflns_number_total             3580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5107sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2645.27(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C11 H14 N4 O4 S1'
_cod_database_code               2240703
_cod_database_fobs_code          2240703