Novel salts of the antiemetic drug domperidone: synthesis, characterization and physicochemical property investigation
Rekha Rout, Smruti; Kenguva, Gowtham; Giri, Lopamudra; Dandela, Rambabu; CrystEngComm 25 (2023) 513–524; doi:10.1039/D2CE00902A

data_7246095
_publ_section_title
;
 Novel salts of the antiemetic drug domperidone: synthesis,
 characterization and physicochemical property investigation
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              513
_journal_page_last               524
_journal_paper_doi               10.1039/D2CE00902A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H25 Cl N5 O2,C2 O4'
_chemical_formula_sum            'C24 H25 Cl N5 O6'
_chemical_formula_weight         514.94
_space_group_crystal_system      monoclinic
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_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
;
2022-06-30 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.04(1)
_cell_angle_gamma                90
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_cell_length_c                   16.199(1)
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_cell_measurement_temperature    293(2)
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         2.394
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.212
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1580
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_reflns_number_total             4882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00902a2.cif
_cod_data_source_block           DomOxa_1_0m_a_a
_cod_depositor_comments
'Adding full bibliography for 7246090--7246098.cif.'
_cod_original_cell_volume        2377.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H25 Cl N5 O6 '
_cod_database_code               7246095
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85396
_shelx_hkl_checksum              96117