Aminopyrimidine–carboxyl(ate) interactions in trimethoprim maleate, an antifolate drug
Prabakaran, Ponraj; Justin Robert, Jebamony; Thomas Muthiah, Packianathan; Bocelli, Gabriele; Righi, Lara; Acta Crystallographica Section C 57 (2001) 459–461; doi:10.1107/S0108270101000269

data_2011896
_publ_section_title
;
 Aminopyrimidine--carboxyl(ate) interactions in trimethoprim maleate,
 an antifolate drug
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              459
_journal_page_last               461
_journal_paper_doi               10.1107/S0108270101000269
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C14 H19 N4 O3 + , C4 H3 O4 - '
_chemical_formula_sum            'C18 H22 N4 O7'
_chemical_formula_weight         406.40
_chemical_name_common            'Trimethorprim maleate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.485(2)
_cell_length_b                   12.964(3)
_cell_length_c                   5.413(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.34
_cell_measurement_theta_min      6.82
_cell_volume                     1995.7(9)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0479
_diffrn_reflns_av_sigmaI/netI    .3527
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4200
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .89
_exptl_absorpt_correction_T_max  .863
_exptl_absorpt_correction_T_min  .757
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .17
_refine_diff_density_max         .275
_refine_diff_density_min         -.255
_refine_ls_extinction_coef       .0017(5)
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   .911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .911
_refine_ls_R_factor_all          .1465
_refine_ls_R_factor_gt           .0651
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1407P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2569
_reflns_number_gt                1522
_reflns_number_total             3796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1113.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011896
_cod_database_fobs_code          2011896