Novel salts and cocrystals of the antifolate drug trimethoprim and their role in the enhancement of solubility and dissolution
Surampudi, Anuja Venkata Sai Durga; Ramakrishna, Sistla; Pallavi, Alegete; Balasubramanian, Sridhar; CrystEngComm 25 (2023) 1220–1231; doi:10.1039/D2CE01436J

data_7246193
_publ_section_title
;
 Novel salts and cocrystals of the antifolate drug trimethoprim and their
 role in the enhancement of solubility and dissolution
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1220
_journal_page_last               1231
_journal_paper_doi               10.1039/D2CE01436J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C14 H18 N4 O3, C5 H6 N2 O2, H2 O'
_chemical_formula_sum            'C19 H26 N6 O6'
_chemical_formula_weight         434.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.814(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2418(11)
_cell_length_b                   16.0951(15)
_cell_length_c                   24.413(3)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.4565
_cell_measurement_theta_min      2.232
_cell_volume                     4352.6(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41449
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       BLOCK
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_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.363
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+1.1219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5045
_reflns_number_total             7648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01436j2.cif
_cod_data_source_block           KB369_0m
_cod_depositor_comments
;
Adding full bibliography for 7246190--7246193.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H52 N12 O12'
_cod_original_formula_weight         868.91
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4352.5(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246193
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              37693