Synthesis and Pharmacological Characterization of Sila-panamesine, a Sila-Analogue of the σ Receptor Ligand Panamesine (EMD 57445)
Ilg, Rainer; Burschka, Christian; Schepmann, Dirk; Wünsch, Bernhard; Tacke, Reinhold; Organometallics 25 (2006) 5396–; doi:10.1021/om060562c

data_4074341
_publ_section_title
;
 Synthesis and Pharmacological Characterization of Sila-panamesine, a
 Sila-Analogue of the \s Receptor Ligand Panamesine (EMD 57445)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5396
_journal_paper_doi               10.1021/om060562c
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C29 H30 N2 O7 Si'
_chemical_formula_sum            'C29 H30 N2 O7 Si'
_chemical_formula_weight         546.64
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 99.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.378(9)
_cell_length_b                   6.6111(13)
_cell_length_c                   9.4509(19)
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    293(2)
_cell_volume                     2674.4(10)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    Bruker-SHELXTL
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Stoe-IPDS
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12860
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.139
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       long_plates
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                3425
_reflns_number_total             4513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060562csi20060628_094023.cif
_cod_data_source_block           13_ilg13qu
_cod_original_cell_volume        2674.4(9)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4074341