The whole is greater than the sum of its parts: binary and ternary 5-fluorouracil co-crystals with enhanced selectivity towards metastatic cancer cells.
Grabowski, Szymon; Wojdyła-Parat, Julianna; Tyszka-Czochara, Małgorzata; Kozieł, Marcin; Chmylak, Michał; Lalik, Sebastian; Gryl, Marlena; Chemical communications (Cambridge, England) 61 (2025) 16770–16773; doi:10.1039/d5cc01707f

data_7134950
_publ_section_title
;
 The whole is greater than the sum of its parts: binary and ternary
 5-fluorouracil co-crystals with enhanced selectivity towards metastatic
 cancer cells.
;
_journal_issue                   86
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16770
_journal_page_last               16773
_journal_paper_doi               10.1039/d5cc01707f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C19 H18 F N5 O7'
_chemical_formula_weight         447.38
_chemical_name_systematic        'caffeic acid 5-fluorouracil izoniazid <1/1/1>'
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-19 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.4573(16)
_cell_angle_beta                 97.6809(16)
_cell_angle_gamma                118.558(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0127(2)
_cell_length_b                   10.3322(2)
_cell_length_c                   11.01547(17)
_cell_measurement_reflns_used    16341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.1390
_cell_measurement_theta_min      4.0610
_cell_volume                     984.47(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'WinGX, (Farrugia, 2012)'
_computing_publication_material  'Mercury, (Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31881
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         86.184
_diffrn_reflns_theta_min         4.080
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0643P)^2^+1.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3276
_reflns_number_total             4086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01707f2.cif
_cod_data_source_block           caff5fuizn
_cod_depositor_comments
'Adding full bibliography for 7134949--7134950.cif.'
_cod_original_cell_volume        984.46(4)
_cod_database_code               7134950
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.959
_oxdiff_exptl_absorpt_empirical_full_min 0.537
_oxdiff_exptl_absorpt_empirical_full_max 5.400
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              30515
_shelx_hkl_checksum              84337