Electrophilicities of Symmetrically Substituted 1,3-Diarylallyl Cations
Konstantin Troshin; Claus Schindele; Herbert Mayr; Journal of Organic Chemistry 76 (2011) 9391–9408; doi:10.1021/jo201668w

data_4026744
_publ_section_title
;
 Electrophilicities of Symmetrically Substituted 1,3-Diarylallyl Cations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9391
_journal_page_last               9408
_journal_paper_doi               10.1021/jo201668w
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C19 H23 N2, B F4'
_chemical_formula_sum            'C19 H23 B F4 N2'
_chemical_formula_weight         366.204
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'K. Polborn'
_audit_block_code                C19H23N2_BF4_schind3_mayr
_audit_creation_date             Aug-1999
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_audit_update_record             12-Aug-11
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.7147(13)
_cell_length_b                   12.9963(12)
_cell_length_c                   18.830(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     1887.9(7)
_computing_cell_refinement       CAD4(Nonius,_1977)
_computing_data_collection       CAD4(Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius Mach3'
_diffrn_measurement_device_type  'Nonius Mach3'
_diffrn_measurement_method       '\o-2\T-scan '
_diffrn_orient_matrix_type
;first index: i in a~i~^*^, second: diffractometer xyz
 e.g. UB_21,UB_22,UB_23 are the xyz components of b^*^
;
_diffrn_radiation_collimation    0.8
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3331
_diffrn_reflns_theta_full        23.96
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         2.16
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9359
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
psi scans
;
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.2884(5)
_exptl_crystal_description       bloc
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(16)
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.2011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                1378
_reflns_number_total             1716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo201668w_si_002.cif
_cod_data_source_block           schind3
_cod_original_cell_volume        1888.0(7)
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4026744