Cinnarizinium fumarate
Kavitha, C. N.; Yildirim, Sema Ōztūrk; Jasinski, Jerry P.; Yathirajan, H. S.; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) o142–o143; doi:10.1107/S1600536812051239

data_2237262
_publ_section_title
;
 Cinnarizinium fumarate
;
_journal_coeditor_code           ZL2527
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o142
_journal_page_last               o143
_journal_paper_doi               10.1107/S1600536812051239
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H29 N2 +, C4 H3 O4 -'
_chemical_formula_moiety         'C26 H29 N2 +, C4 H3 O4 -'
_chemical_formula_sum            'C30 H32 N2 O4'
_chemical_formula_weight         484.58
_chemical_name_systematic
;
4-Diphenylmethyl-1-[(<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium
(2<i>Z</i>)-3-carboxyprop-2-enoate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0458(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9467(4)
_cell_length_b                   10.43729(18)
_cell_length_c                   11.20623(19)
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4111
_cell_measurement_theta_min      3.9414
_cell_volume                     2566.94(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9777
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.60
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED and CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0628P)^2^+0.4518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4289
_reflns_number_total             5146
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2527.cif
_cod_data_source_block           I
_cod_original_cell_volume        2566.95(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237262
_cod_database_fobs_code          2237262