Supramolecular self-assembly with p-coumaric acid offers the first cocrystal for perfecting the physicochemical peculiarity and enhancing the antifungal effect of drug bifonazole
Zhang, Min; Wang, Min-Yu; Yu, Yue-Ming; Meng, Su-Su; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan; CrystEngComm 25 (2023) 2789–2801; doi:10.1039/D3CE00082F

data_7246584
_publ_section_title
;
 Supramolecular self-assembly with p-coumaric acid offers the first
 cocrystal for perfecting the physicochemical peculiarity and enhancing
 the antifungal effect of drug bifonazole
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2789
_journal_page_last               2801
_journal_paper_doi               10.1039/D3CE00082F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C31 H26 N2 O3'
_chemical_formula_weight         474.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-05 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.669(3)
_cell_angle_beta                 90.451(3)
_cell_angle_gamma                112.261(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7502(3)
_cell_length_b                   9.7243(3)
_cell_length_c                   16.2580(5)
_cell_measurement_reflns_used    12313
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      68.71
_cell_measurement_theta_min      2.75
_cell_volume                     1266.25(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10545
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.712
_diffrn_reflns_theta_min         2.748
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1691
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1114P)^2^+0.3669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3931
_reflns_number_total             4533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00082f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7246584.cif.'
_cod_database_code               7246584
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              20218