Cocrystallization of multi-kinase inhibitor pazopanib with fenamic acids: improving dissolution and inhibiting cell migration
Rai, Sunil K.; Gunnam, Anilkumar; Roy, Debopriya; Rajput, Raveena; Kulkarni, Kiran; Nangia, Ashwini K.; CrystEngComm 25 (2023) 5565–5574; doi:10.1039/D3CE00773A

data_7247327
_publ_section_title
;
 Cocrystallization of multi-kinase inhibitor pazopanib with fenamic acids:
 improving dissolution and inhibiting cell migration
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5565
_journal_page_last               5574
_journal_paper_doi               10.1039/D3CE00773A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C21 H24 N7 O2 S, C13 H8 F3 N2 O2'
_chemical_formula_sum            'C34 H32 F3 N9 O4 S'
_chemical_formula_weight         719.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3626(3)
_cell_length_b                   18.0718(8)
_cell_length_c                   19.7247(9)
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.568
_cell_measurement_theta_min      2.254
_cell_volume                     3326.3(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.568
_diffrn_reflns_theta_min         2.254
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.951
_exptl_transmission_factor_min   0.922
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+3.9895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7473
_reflns_number_total             9300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00773a2.cif
_cod_data_source_block           Pazopanib_Niflumicacid
_cod_depositor_comments
'Adding full bibliography for 7247326--7247328.cif.'
_cod_database_code               7247327
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
1.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C24(H24), C33(H33), C6(H6), C31(H31), C12(H12), C20(H20),
 C30(H30), C25(H25), C8(H8), C29(H29), C9(H9), C19(H19), C26(H26)
;
_shelx_res_checksum              4466
_olex2_submission_special_instructions 'No special instructions were received'