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_4067539
_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         'C22 H24 Cl F4 N O2'
_chemical_formula_sum            'C22 H24 Cl F4 N O2'
_chemical_formula_weight         445.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.993(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.5474(19)
_cell_length_b                   7.0100(4)
_cell_length_c                   15.8691(9)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.82
_cell_volume                     4174.3(4)
_computing_cell_refinement       Bruker-SAINT
_computing_data_collection       Bruker-SAINT
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    Ortep/Povray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker-Nonius-Kappa_Apex2_CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  MONTEL_multi_layer_optics
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76705
_diffrn_reflns_theta_full        33.46
_diffrn_reflns_theta_max         33.46
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  .7465
_exptl_absorpt_correction_T_min  .5715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0600P)^2^+3.3470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                6791
_reflns_number_total             8096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901011t_si_002.cif
_cod_data_source_block           Compound2a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067539