Sila-Trifluperidol, a Silicon Analogue of the Dopamine (D2) Receptor Antagonist Trifluperidol: Synthesis and Pharmacological Characterization
Tacke, Reinhold; Nguyen, Binh; Burschka, Christian; Lippert, W. Peter; Hamacher, Alexandra; Urban, Christian; Kassack, Matthias U.; Organometallics 29 (2010) 1652–; doi:10.1021/om901011t

data_4067540
_publ_section_title
;
 Sila-Trifluperidol, a Silicon Analogue of the Dopamine (D2) Receptor
 Antagonist Trifluperidol: Synthesis and Pharmacological Characterization
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1652
_journal_paper_doi               10.1021/om901011t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C21 H24 Cl F4 N O2 Si'
_chemical_formula_sum            'C21 H24 Cl F4 N O2 Si'
_chemical_formula_weight         461.95
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.189(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.074(3)
_cell_length_b                   7.0906(7)
_cell_length_c                   18.197(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      5.7
_cell_volume                     2188.8(6)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    Ortep/Povray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  image_plate_Stoe-IPDS
_diffrn_measurement_method       'omega and phi 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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23053
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11269
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                8181
_reflns_number_total             11269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901011t_si_002.cif
_cod_data_source_block           Compound2b
_cod_original_cell_volume        2188.8(5)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4067540