Salts, solvates and hydrates of the multi-kinase inhibitor drug pazopanib with hydroxybenzoic acids
Rai, Sunil K.; Baidya, Debjani; Nangia, Ashwini K.; CrystEngComm 23 (2021) 5994–6011; doi:10.1039/D1CE00785H

data_7243661
_publ_section_title
;
 Salts, solvates and hydrates of the multi-kinase inhibitor drug pazopanib
 with hydroxybenzoic acids
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5994
_journal_page_last               6011
_journal_paper_doi               10.1039/D1CE00785H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C21 H24 N7 O2 S, C7 H5 O4, C2 H6 O'
_chemical_formula_sum            'C30 H35 N7 O7 S'
_chemical_formula_weight         637.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6083(6)
_cell_length_b                   21.2446(19)
_cell_length_c                   33.276(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.45
_cell_volume                     6085.5(9)
_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 0.998
_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  0.1614
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            238946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0726P)^2^+7.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             9293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00785h2.cif
_cod_data_source_block           PAZ_24DHBA_EtOH
_cod_original_cell_volume        6085.4(9)
_cod_database_code               7243661
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              81095