Donepezilium oxalate trihydrate, a therapeutic agent for Alzheimer's disease
K. Ravikumar; B. Sridhar; D. G. Sathe; A. V. Naidu; K. D. Sawant; Acta Crystallographica Section C 62 (2006) o681–o683; doi:10.1107/S0108270106041187

data_2015687
_publ_section_title
;
 Donepezilium oxalate trihydrate, a therapeutic agent for Alzheimer's
 disease
;
_journal_coeditor_code           GA3028
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o681
_journal_page_last               o683
_journal_paper_doi               10.1107/S0108270106041187
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H30 N O3 + , C2 H O4 - , 3H2 O'
_chemical_formula_moiety         'C24 H30 N O3 + , C2 H O4 - , 3H2 O'
_chemical_formula_sum            'C26 H37 N O10'
_chemical_formula_weight         523.57
_chemical_name_common            'Donepezilium oxalate trihydrate'
_chemical_name_systematic
;
(R,S)-1-benzyl-4[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]
piperidinium hydrogen oxalate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5002(5)
_cell_length_b                   17.6318(10)
_cell_length_c                   18.2158(10)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.26
_cell_volume                     2705.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.8458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                4003
_reflns_number_total             4754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015687
_cod_database_fobs_code          2015687