Salt formation of cabozantinib with hydrochloric and hydrobromic acids – influence on the in vitro dissolution behavior and food effect
Ramesh, Sreela; Zmeškalová, Eliška; Kučeráková, Monika; Zvoníček, Vít; Šoóš, Miroslav; CrystEngComm 27 (2025) 1026–1033; doi:10.1039/D4CE01278J

data_7249774
_publ_section_title
;
 Salt formation of cabozantinib with hydrochloric and hydrobromic acids --
 influence on the in vitro dissolution behavior and food effect
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1026
_journal_page_last               1033
_journal_paper_doi               10.1039/D4CE01278J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C28 H25 Br1 F1 N3 O5'
_chemical_formula_sum            'C28 H25 Br F N3 O5'
_chemical_formula_weight         582.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2023-10-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1462(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.13310(10)
_cell_length_b                   8.80130(10)
_cell_length_c                   21.03340(10)
_cell_measurement_reflns_used    59180
_cell_measurement_temperature    95
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     2525.45(4)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83513
_diffrn_reflns_theta_full        69.949
_diffrn_reflns_theta_max         69.949
_diffrn_reflns_theta_min         3.240
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_min          0.239
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       20(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.0006725
_refine_ls_shift/su_mean         0.0000416
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 4.65P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0900
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0900
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4752
_reflns_number_total             4784
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.51
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_r_factor_ref   0.0344
_oxford_refine_ls_scale          3.17(3)
_oxford_reflns_number_all        4784
_cod_data_source_file            d4ce01278j2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7249774--7249776.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C28 H25 Br1 F1 N3 O5'
_cod_database_code               7249774
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)