Opipramolium fumarate
Siddegowda, M. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Swamy, M. T.; Acta Crystallographica Section E 67 (2011) o2296–; doi:10.1107/S160053681103159X

data_2231418
_publ_section_title
;
 Opipramolium fumarate
;
_journal_coeditor_code           BT5601
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2296
_journal_paper_doi               10.1107/S160053681103159X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H30 N3 O +, C4 H3 O4 -'
_chemical_formula_moiety         'C23 H30 N3 O +, C4 H3 O4 -'
_chemical_formula_sum            'C27 H33 N3 O5'
_chemical_formula_weight         479.56
_chemical_name_common
;
Opipramolium fumarate
;
_chemical_name_systematic
;
4-[3-(5<i>H</i>-Dibenz[<i>b</i>,<i>f</i>]azepin-5-yl)propyl]-
1-(2-hydroxyethyl)piperazin-1-ium (2<i>Z</i>)-3-carboxyprop-2-enoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.685(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9116(3)
_cell_length_b                   6.7167(3)
_cell_length_c                   20.6377(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1221.14(8)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8285
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.185
_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     325
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                3116
_reflns_number_total             3393
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5601.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231418
_cod_database_fobs_code          2231418