Domperidone maleate
Vyas, K.; Moses Babu, J.; Om Reddy, G.; Acta Crystallographica Section C 55 (1999) IUC9900104–; doi:10.1107/S010827019909887X

data_2008950
_publ_section_title
;
 Domperidone maleate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900104
_journal_paper_doi               10.1107/S010827019909887X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C22 H25 Cl1 N5 O2 1+, C4 H3 O4 1-, 2.5H2 O1'
_chemical_formula_moiety         'C22 H25 Cl1 N5 O2 1+, C4 H3 O4 1-, 2.5H2 O1'
_chemical_formula_sum            'C26 H33 Cl N5 O8.5'
_chemical_formula_weight         587.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.87(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.676(5)
_cell_length_b                   24.324(7)
_cell_length_c                   17.660(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      16.9
_cell_volume                     2853(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC=7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.06773
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5786
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -0.98
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       3.0(6)E-6
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.807
_refine_ls_goodness_of_fit_ref   1.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00051|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.082
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                4047
_reflns_number_total             5290
_reflns_threshold_expression     I>0.9\s(I)
_cod_data_source_file            qa0146.cif
_cod_data_source_block           qa0146
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H33 Cl N5 O8.50'
_cod_database_code               2008950