Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of Unactivated Alkenes.
Li, Yang; Liang, Yujie; Dong, Junchao; Deng, Yi; Zhao, Chunyang; Su, Zhongmin; Guan, Wei; Bi, Xihe; Liu, Qun; Fu, Junkai; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b07607

data_4127322
_publ_section_title
;
 Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of
 Unactivated Alkenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b07607
_journal_year                    2019
_chemical_formula_moiety         'Br C26 N3 O2'
_chemical_formula_sum            'C26 Br N3 O2'
_chemical_formula_weight         466.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.776(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.375(2)
_cell_length_b                   16.9785(19)
_cell_length_c                   8.8933(10)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.267
_cell_measurement_theta_min      2.779
_cell_volume                     2401.4(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9849
_diffrn_measured_fraction_theta_max 0.9849
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20361
_diffrn_reflns_theta_full        65.2646
_diffrn_reflns_theta_max         65.26
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.2894
_exptl_crystal_description       block
_exptl_crystal_F_000             911.9560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6954
_refine_diff_density_min         -0.7331
_refine_diff_density_rms         0.1173
_refine_ls_d_res_high            0.8488
_refine_ls_d_res_low             15.9035
_refine_ls_goodness_of_fit_ref   1.0571
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0571
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+4.6342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                2998
_reflns_number_total             4051
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja9b07607_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2401.3(5)
_cod_original_formula_sum        'Br C26 N3 O2'
_cod_database_code               4127322
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'