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_4074094
_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            'C21 H23 N Ti'
_chemical_formula_weight         337.29
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-03-01T23:09:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2007-07-11 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 103.832(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4701(17)
_cell_length_b                   14.6775(14)
_cell_length_c                   15.8899(14)
_cell_measurement_reflns_used    10364
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      21.505
_cell_measurement_theta_min      3.005
_cell_volume                     3503.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-axis Rapid'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3990
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+5.9057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                2703
_reflns_number_total             3990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010084-file002.cif
_cod_data_source_block           labs2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4074094