Regioselective Intramolecular Chloride Displacement Leading to Five- or Six-Membered Chelate-Ring Closure and Pentacoordinate Silicon Complexes: A Facile Wawzonek Rearrangement†
Yakubovich, Shiri; Gostevskii, Boris; Kalikhman, Inna; Kost, Daniel; Organometallics 28 (2009) 4126–; doi:10.1021/om9002818

data_4069559
_publ_section_title
;
 Regioselective Intramolecular Chloride Displacement Leading to Five- or
 Six-Membered Chelate-Ring Closure and Pentacoordinate Silicon Complexes:
 A Facile Wawzonek Rearrangement&#x2020;
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4126
_journal_paper_doi               10.1021/om9002818
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H21 Cl N2 O Si'
_chemical_formula_sum            'C14 H21 Cl N2 O Si'
_chemical_formula_weight         296.88
_chemical_name_common            9d
_chemical_name_systematic
;
Chlorodimethyl[N-(isopropylideneimino)phenylacetamidomethyl]silane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.269(8)
_cell_angle_beta                 109.036(6)
_cell_angle_gamma                115.209(7)
_cell_formula_units_Z            2
_cell_length_a                   9.111(4)
_cell_length_b                   10.417(4)
_cell_length_c                   10.811(4)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    200
_cell_measurement_theta_max      90
_cell_measurement_theta_min      0
_cell_volume                     821.8(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4696
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorlles
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      1.19
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.200
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_refine_diff_density_max         0.551
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                2338
_reflns_number_total             3293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om9002818_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4069559