Highly regioselective aminobromination of α,β-unsaturated nitro compounds with benzyl carbamate/N-bromosuccinimide as nitrogen/bromine source
Ji, Xiaoyun; Duan, Zhiqiang; Qian, Yu; Han, Jianlin; Li, Guigen; Pan, Yi; RSC Advances 2 (2012) 5565–; doi:10.1039/c2ra20490h

data_7238635
_publ_section_title
;
 Highly regioselective aminobromination of \a,\b-unsaturated nitro
 compounds with benzyl carbamate/N-bromosuccinimide as nitrogen/bromine
 source
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_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              5565
_journal_paper_doi               10.1039/c2ra20490h
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C16 H14 Br2 N2 O4'
_chemical_formula_sum            'C16 H14 Br2 N2 O4'
_chemical_formula_weight         458.09
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.863(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.383(8)
_cell_length_b                   21.318(7)
_cell_length_c                   15.956(5)
_cell_measurement_temperature    296(2)
_cell_volume                     7169(4)
_computing_cell_refinement       'Bruker SHELXTL Program'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        Saint
_computing_molecular_graphics    'Bruker SHELXTL Program'
_computing_publication_material  'Bruker SHELXTL Program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1502
_diffrn_reflns_av_sigmaI/netI    0.1453
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21761
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    4.542
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3812
_reflns_number_total             7336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20490h.txt
_cod_data_source_block           20111026b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7238635