Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study.
Balasubramanian, Hemalatha; Vallapandian, Veerapandian; Poomani, Kumaradhas; Acta crystallographica. Section C, Structural chemistry 81 (2025) 273–281; doi:10.1107/S2053229625002517

data_2312860
_publ_section_title
;
 Structure, intermolecular interactions and charge-density distribution of
 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and
 4-hydroxybenzoic acid: a combined experimental and theoretical study.
;
_journal_coeditor_code           EF3064
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1107/S2053229625002517
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H10 N3 O1 +, C H4 N O3 S -'
_chemical_formula_moiety         'C6 H10 N3 O1 +, C H4 N O3 S -'
_chemical_formula_sum            'C7 H14 N4 O4 S'
_chemical_formula_weight         250.28
_chemical_name_systematic
;
2-Amino-4-methoxy-6-methylpyrimidin-1-ium <i>N</i>-methylsulfamate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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   mixed
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_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 116.4710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7574(4)
_cell_length_b                   12.6802(3)
_cell_length_c                   11.1380(3)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.46
_cell_volume                     2244.98(10)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>Mercury</i> (Macrae <i>et al.</i>,
2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.462
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.887
_exptl_crystal_size_mid          0.704
_exptl_crystal_size_min          0.485
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_refine_diff_density_min         -0.674
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_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_constraints    0
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+1.6169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1399
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_reflns_number_total             2793
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
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