Lurasidone hydrochloride
Zhang, Hua; Wang, Hubo; Zhu, Xueyan; Yuan, Zhedong; Jiang, Huijuan; Acta Crystallographica Section E 68 (2012) o1357–; doi:10.1107/S1600536812012883

data_2234520
_publ_section_title
;
 Lurasidone hydrochloride
;
_journal_coeditor_code           BT5835
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1357
_journal_paper_doi               10.1107/S1600536812012883
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H37 N4 O2 S +, Cl -'
_chemical_formula_moiety         'C28 H37 N4 O2 S +, Cl -'
_chemical_formula_sum            'C28 H37 Cl N4 O2 S'
_chemical_formula_weight         529.13
_chemical_name_common            'Lurasidone hydrochloride'
_chemical_name_systematic
;
4-(1,2-benzothiazol-3-yl)-1-({2-[(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6^]decan-
4-yl)methyl]cyclohexyl}methyl)piperazin-1-ium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   11.2039(10)
_cell_length_b                   12.2665(11)
_cell_length_c                   19.9774(18)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.148
_cell_measurement_theta_min      4.924
_cell_volume                     2745.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15020
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.136
_refine_ls_abs_structure_details 'Flack (1983), 2338 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0569P)^2^+0.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4649
_reflns_number_total             5384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5835.cif
_cod_data_source_block           I
_cod_database_code               2234520
_cod_database_fobs_code          2234520