Salification-driven strategy toward the hydrophobic molecular salt of the antifungal drug 5-fluorocytosine and protocatechuic acid with triple-helix structure offers an innovative insight for conquering adverse drug reactions
Bu, Fan-Zhi; Yu, Yue-Ming; Zhang, Lin-Lin; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan; CrystEngComm 25 (2023) 1951–1964; doi:10.1039/D2CE01523D

data_7246384
_publ_section_title
;
 Salification-driven strategy toward the hydrophobic molecular salt of the
 antifungal drug 5-fluorocytosine and protocatechuic acid with
 triple-helix structure offers an innovative insight for conquering
 adverse drug reactions
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1951
_journal_page_last               1964
_journal_paper_doi               10.1039/D2CE01523D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C11 H10 F N3 O5'
_chemical_formula_weight         283.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.057(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4921(2)
_cell_length_b                   6.37760(10)
_cell_length_c                   12.2609(3)
_cell_measurement_reflns_used    10117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.36
_cell_volume                     562.99(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  Brooker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3529
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.897
_diffrn_reflns_theta_min         3.751
_exptl_absorpt_coefficient_mu    1.255
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       rod
_exptl_crystal_F_000             292
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0361P)^2^+0.0871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.627
_reflns_Friedel_fraction_full    0.775
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                1906
_reflns_number_total             1917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01523d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7246384.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246384
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              94049
_shelx_hkl_checksum              67663