Opipramol dihydrochloride
Betz, Richard; Gerber, Thomas; Hosten, Eric; Siddaraju, Budanoor P.; Yathirajan, Hemmige S.; Acta Crystallographica Section E 67 (2011) o2994–o2995; doi:10.1107/S1600536811042280

data_2232398
_publ_section_title
;
 Opipramol dihydrochloride
;
_journal_coeditor_code           MW2030
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2994
_journal_page_last               o2995
_journal_paper_doi               10.1107/S1600536811042280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H31 N3 O 2+, 2Cl -'
_chemical_formula_moiety         'C23 H31 N3 O 2+, 2(Cl -)'
_chemical_formula_sum            'C23 H31 Cl2 N3 O'
_chemical_formula_weight         436.41
_chemical_melting_point_gt       482
_chemical_melting_point_lt       484
_chemical_name_common
;
opipramol dihydrochloride
;
_chemical_name_systematic
;
4-{3-[2-azatricyclo[9.4.0.0^3,8^]pentadeca-1(15),3,5,7,11,13-\
hexaen-2-yl]propyl}-1-(2-hydroxyethyl)piperazine-1,4-diium dichloride
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6581(6)
_cell_length_b                   9.4265(2)
_cell_length_c                   6.89780(10)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.42
_cell_volume                     2188.52(7)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20068
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details 'Flack (1983), <b>2293 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4854
_reflns_number_total             5253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2030.cif
_cod_data_source_block           I
_cod_database_code               2232398
_cod_database_fobs_code          2232398