Trimethoprimium 3,5-dinitrosalicylate
Annamalai Subashini; Ebenezer Samuel; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 63 (2007) o4049–o4049; doi:10.1107/S160053680704189X

data_2215493
_publ_section_title
;
 Trimethoprimium 3,5-dinitrosalicylate
;
_journal_coeditor_code           HB2509
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4049
_journal_page_last               o4049
_journal_paper_doi               10.1107/S160053680704189X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H19 N4 O3 +, C7 H3 N2 O7 -'
_chemical_formula_moiety         'C14 H19 N4 O3 +, C7 H3 N2 O7 -'
_chemical_formula_structural     'C14 H19 N4 O3 +, C7 H3 N2 O7 -'
_chemical_formula_sum            'C21 H22 N6 O10'
_chemical_formula_weight         518.45
_chemical_name_common            'Trimethoprim 3,5-dinitrosalicylate'
_chemical_name_systematic
;
2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidinium
2-hydroxy-3,5-dinitrobenzoate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.928(3)
_cell_length_b                   4.898(2)
_cell_length_c                   22.869(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.2
_cell_measurement_theta_min      4.7
_cell_volume                     2344.2(10)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens AED single-crystal'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine- focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2244
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        70.20
_diffrn_reflns_theta_max         70.20
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                883
_reflns_number_total             2244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2509.cif
_cod_data_source_block           I
_cod_database_code               2215493
_cod_database_fobs_code          2215493