Trimethoprim–hydrogen malonate (1/1)
Madhukar Hemamalini; Packianathan Thomas Muthiah; Ray J. Butcher; Acta Crystallographica Section E 60 (2004) o2350–o2352; doi:10.1107/S1600536804028867

data_2204690
_publ_section_title
;
 Trimethoprim--hydrogen malonate (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2350
_journal_page_last               o2352
_journal_paper_doi               10.1107/S1600536804028867
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H19 N4 O3 +, C3 H3 O4 -'
_chemical_formula_moiety         'C14 H19 N4 O3 +, C3 H3 O4 -'
_chemical_formula_sum            'C17 H22 N4 O7'
_chemical_formula_weight         394.39
_chemical_name_common            'Trimethoprim hydrogenmalonate'
_chemical_name_systematic
;
2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidinium hydrogen malonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.360(3)
_cell_angle_beta                 91.712(2)
_cell_angle_gamma                92.950(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4851(2)
_cell_length_b                   8.6566(2)
_cell_length_c                   13.6425(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.10
_cell_volume                     959.19(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3484
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        68.90
_diffrn_reflns_theta_max         68.90
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SHELXA (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0825P)^2^+0.208P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                3029
_reflns_number_total             3268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6113.cif
_cod_data_source_block           I
_cod_original_cell_volume        959.08(4)
_cod_database_code               2204690
_cod_database_fobs_code          2204690