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_7249775
_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         'C35 H29.00 F1 N4 O8 S1'
_chemical_formula_sum            'C35 H29 F N4 O8 S'
_chemical_formula_weight         684.70
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.45410(10)
_cell_length_b                   18.1835(4)
_cell_length_c                   41.4054(6)
_cell_measurement_reflns_used    14630
_cell_measurement_temperature    140
_cell_measurement_theta_max      67.54
_cell_measurement_theta_min      4.24
_cell_volume                     6365.05(18)
_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      140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.039
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            32603
_diffrn_reflns_theta_full        66.199
_diffrn_reflns_theta_max         67.550
_diffrn_reflns_theta_min         4.271
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2847.986
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0011975
_refine_ls_shift/su_mean         0.0000637
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 5.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0985
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0985
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_gt                5013
_reflns_number_total             5708
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.32
_oxford_diffrn_Wilson_scale      0.19
_oxford_refine_ls_r_factor_ref   0.0431
_oxford_refine_ls_scale          2.336(15)
_oxford_reflns_number_all        5708
_cod_data_source_file            d4ce01278j2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249774--7249776.cif.
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C35 H29.00 F1 N4 O8 S1'
_cod_database_code               7249775
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0432
_oxford_refine_ls_wr_factor_all  0.0987