Ortho Lithiation of Tetrahydroquinoline Derivatives and Its Use for the Facile Construction of Polymerization Catalysts
Wu, Chun Ji; Lee, Sang Hoon; Yun, Hoseop; Lee, Bun Yeoul; Organometallics 26 (2007) 6685–; doi:10.1021/om7010084

data_4074093
_publ_section_title
;
 Ortho Lithiation of Tetrahydroquinoline Derivatives and Its Use for the
 Facile Construction of Polymerization Catalysts
;
_journal_issue                   27
_journal_name_full               Organometallics
_journal_page_first              6685
_journal_paper_doi               10.1021/om7010084
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C20 H27 N Ti'
_chemical_formula_weight         329.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-07-11 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.824(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.465(5)
_cell_length_b                   8.585(2)
_cell_length_c                   16.138(4)
_cell_measurement_reflns_used    12881
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.595
_cell_measurement_theta_min      3.15
_cell_volume                     1788.4(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2005)'
_computing_data_reduction        RAPID-AUTO
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-axis Rapid'
_diffrn_measurement_method       \w
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16978
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0431P)^2^+0.8007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3088
_reflns_number_total             4103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010084-file001.cif
_cod_data_source_block           l
_cod_original_cell_volume        1788.3(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4074093