N-Bromoimide/DBU Combination as a New Strategy for Intermolecular Allylic Amination
Wei, Ying; Liang, Fushun; Zhang, Xintong; Organic Letters 15 (2013) 5186–; doi:10.1021/ol402287n

data_1512567
_publ_section_title
;
 N-Bromoimide/DBU Combination as a New Strategy for Intermolecular Allylic
 Amination
;
_journal_issue                   20
_journal_name_full               'Organic Letters'
_journal_page_first              5186
_journal_paper_doi               10.1021/ol402287n
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10.5 H10.5 Br0.5 N10.5 O10.5 S0.5'
_chemical_formula_weight         507.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.39
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.429
_cell_length_b                   7.804
_cell_length_c                   21.708
_cell_measurement_temperature    293(2)
_cell_volume                     2099.410
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9231
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.132
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1026
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087
_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     269
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          2.790
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.4924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                3316
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol402287n_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2099.4
_cod_original_formula_sum        'C10.50 H10.50 Br0.50 N10.50 O10.50 S0.50'
_cod_database_code               1512567