Peroxodisulfate-mediated selenoamination of alkenes yielding amidoselenide-containing sulfamides and azoles
Kai Sun; Xin Wang; Yunhe Lv; Gang Li; Hezhen Jiao; Changwei Dai; Yangyang Li; Chong Zhang; Lin Liu; Chem.Commun. 52 (2016) 8471–; doi:

data_7119680
_publ_section_title
;
 Peroxodisulfate-mediated selenoamination of alkenes yielding
 amidoselenide-containing sulfamides and azoles
;
_journal_name_full               Chem.Commun.
_journal_page_first              8471
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C21 H17 N O3 S Se'
_chemical_formula_weight         442.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.367(3)
_cell_angle_beta                 94.393(3)
_cell_angle_gamma                107.218(3)
_cell_formula_units_Z            4
_cell_length_a                   9.7234(4)
_cell_length_b                   9.8305(4)
_cell_length_c                   22.0952(9)
_cell_measurement_reflns_used    6383
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.24
_cell_volume                     1948.22(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21294
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0393P)^2^+0.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                5259
_reflns_number_total             7204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04225b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1948.22(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119680