Self-assembly of antifungal agent 5-fluorocytosine and nutrient trans-p-coumaric acid furnishes a cocrystal with the potential to reduce toxicity and side effects for the drug: a case study combining theory with experiment
Bu, Fan-Zhi; Yu, Yue-Ming; Yu, Yu; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan; New Journal of Chemistry 47 (2023) 1328–1341; doi:10.1039/D2NJ03622C

data_7062169
_publ_section_title
;
 Self-assembly of antifungal agent 5-fluorocytosine and nutrient
 trans-p-coumaric acid furnishes a cocrystal with the potential to reduce
 toxicity and side effects for the drug: a case study combining theory
 with experiment
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1328
_journal_page_last               1341
_journal_paper_doi               10.1039/D2NJ03622C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C4 H4 F N3 O, C9 H8 O3'
_chemical_formula_sum            'C13 H12 F N3 O4'
_chemical_formula_weight         293.26
_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_date             2021-12-29
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.050(2)
_cell_angle_beta                 81.814(2)
_cell_angle_gamma                87.445(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4654(4)
_cell_length_b                   7.2568(4)
_cell_length_c                   13.7654(8)
_cell_measurement_reflns_used    10255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.512
_cell_measurement_theta_min      3.025
_cell_volume                     634.32(6)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13335
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       rod
_exptl_crystal_F_000             304
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.23(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0841P)^2^+0.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2453
_reflns_number_total             2917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03622c2.cif
_cod_data_source_block           check
_cod_depositor_comments          'Adding full bibliography for 7062169.cif.'
_cod_database_code               7062169
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'