Binary to ternary drug-drug molecular adducts of the antihypertensive drug ketanserin (KTS) with advanced physicochemical properties.
Rout, Smruti Rekha; Kenguva, Gowtham; Giri, Lopamudra; Kar, Ananya; Dandela, Rambabu; Chemical communications (Cambridge, England) 59 (2023) 4640–4643; doi:10.1039/d2cc06666a

data_7131371
_publ_section_title
;
 Binary to ternary drug-drug molecular adducts of the antihypertensive
 drug ketanserin (KTS) with advanced physicochemical properties.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4640
_journal_page_last               4643
_journal_paper_doi               10.1039/d2cc06666a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C29 H28 F N3 O6'
_chemical_formula_weight         533.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-06 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_l_min       -16
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_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.100
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_exptl_absorpt_correction_T_min  0.981
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_exptl_absorpt_process_details   'SADABS, (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0628
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+1.0022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3913
_reflns_number_total             4958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06666a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7131371--7131375.cif.'
_cod_original_cell_volume        2627.6(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131371
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              47750