New cocrystals of heterocyclic drugs: structural, antileishmanial, larvicidal and urease inhibition studies.
Murtaza, Ghulam; Khan, Majid; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer; Acta crystallographica. Section C, Structural chemistry 79 (2023) 237–248; doi:10.1107/S2053229623003753

data_2312147
_publ_section_title
;
 New cocrystals of heterocyclic drugs: structural, antileishmanial,
 larvicidal and urease inhibition studies.
;
_journal_coeditor_code           EF3042
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              237
_journal_page_last               248
_journal_paper_doi               10.1107/S2053229623003753
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C5 H5 N3 O1, C9 H8 O4'
_chemical_formula_moiety         'C5 H5 N3 O1, C9 H8 O4'
_chemical_formula_sum            'C14 H13 N3 O5'
_chemical_formula_weight         303.27
_chemical_name_systematic
;
Pyrazine-2-carboxamide; 2-(carboxymethyl)benzoic acid
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.809(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3082(9)
_cell_length_b                   5.2020(3)
_cell_length_c                   18.6832(11)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.59
_cell_measurement_theta_min      4.76
_cell_volume                     1371.46(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2701
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.587
_diffrn_reflns_theta_min         3.188
_diffrn_source                   Cu
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1217P)^2^+2.2971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                2409
_reflns_number_total             2701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3042sup1.cif
_cod_data_source_block           PYZHMA
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312147
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              63031
_shelx_res_checksum              6609
_cod_database_fobs_code 2312147