Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib.
Yang, Haiwu; Liang, Minyi; Tian, Fang; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624000676

data_2312393
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a salt of
 antineoplastic kinase inhibitor vandetanib.
;
_journal_coeditor_code           DG3049
_journal_issue                   3
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624000676
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'C22 H25 Br F N4 O2 +, C17 H19 N2 O5 S -, C2 H3 N'
_chemical_formula_moiety
'C22 H25 Br F N4 O2 +, C17 H19 N2 O5 S -, C2 H3 N'
_chemical_formula_sum            'C41 H47 Br F N7 O7 S'
_chemical_formula_weight         880.82
_chemical_name_common
;
Vandetanib--bumetanide--acetonitrile (1/1/1)
;
_chemical_name_systematic
;4-({4-[(4-Bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate
acetonitrile monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                68.909(2)
_cell_angle_beta                 82.733(2)
_cell_angle_gamma                75.557(2)
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_cell_length_a                   12.5755(3)
_cell_length_b                   12.6649(3)
_cell_length_c                   14.4336(2)
_cell_measurement_reflns_used    10183
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      75.7330
_cell_measurement_theta_min      3.2740
_cell_volume                     2075.30(8)
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;
CrysAlis PRO (Rigaku OD, 2022)
;
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;
CrysAlis PRO (Rigaku OD, 2022)
;
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CrysAlis PRO (Rigaku OD, 2022)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and
Mercury (Macrae <i>et al.</i>,  2020)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015)
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;
SHELXS (Sheldrick, 2008),
PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.410
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_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0823P)^2^+1.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                6803
_reflns_number_total             8229
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               2312393
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.783
_shelx_hkl_checksum              77148
_shelx_res_checksum              7270
_cod_database_fobs_code 2312393