New drug–drug and drug–nutraceutical salts of anti-emetic drug domperidone: structural and physicochemical aspects of new salts
Nechipadappu, Sunil Kumar; Swain, Debasish; CrystEngComm 26 (2024) 926–942; doi:10.1039/D3CE01000G

data_7247960
_publ_section_title
;
 New drug--drug and drug--nutraceutical salts of anti-emetic drug
 domperidone: structural and physicochemical aspects of new salts
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              926
_journal_page_last               942
_journal_paper_doi               10.1039/D3CE01000G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety
'C22 H25 Cl N5 O2, 0.763(C8 H7 O3), 0.237(C8 H8 O3)'
_chemical_formula_sum            'C30 H32.24 Cl N5 O5'
_chemical_formula_weight         578.29
_chemical_name_common            'Domperidone mandelate'
_chemical_name_systematic        'Domperidone mandelate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'BRUKER D8 QUEST PHOTON-III'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.379
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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^)+(0.0852P)^2^+0.6832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
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_reflns_number_gt                3400
_reflns_number_total             7097
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           KB866_0m
_cod_depositor_comments
'Adding full bibliography for 7247958--7247965.cif.'
_cod_original_cell_volume        1393.0(5)
_cod_database_code               7247960
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_shelx_res_checksum              95290