Perphenazine‒fumaric acid salts with improved solubility: preparation, physico-chemical characterization and in vitro dissolution
Bruni, Giovanna; Maietta, Mariarosa; Maggi, Lauretta; Bini, Marcella; Capsoni, Doretta; Ferrari, Stefania; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Marini, Amedeo; CrystEngComm 14 (2012) 6035–; doi:10.1039/c2ce25846c

data_7208579
_publ_section_title
;
 Perphenazine--fumaric acid salts with improved solubility: preparation,
 physico-chemical characterization and in vitro dissolution
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              6035
_journal_paper_doi               10.1039/c2ce25846c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C21 H27 Cl N3 O S, 0.5(C4 H2 O4)'
_chemical_formula_sum            'C23 H28 Cl N3 O3 S'
_chemical_formula_weight         462.00
_chemical_name_common            'Perphenazine fumarate'
_chemical_name_systematic
;

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;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_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                 115.94(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.964(7)
_cell_length_b                   30.082(5)
_cell_length_c                   9.428(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     2286(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4239
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;

North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351

;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+2.1033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2664
_reflns_number_gt                2843
_reflns_number_total             4239
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25846c.txt
_cod_data_source_block           per2fum1
_cod_original_cell_volume        2286(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7208579