Electrochemical oxidative thiocyanation and amination of enaminones towards the synthesis of multi-substituted alkenes
Lu, Fangling; Zhang, Kan; Yao, Yanxiu; Yin, Ying; Chen, Jiafu; Zhang, Xinwei; Wang, Yin; Lu, Lijun; Gao, Ziwei; Lei, Aiwen; Green Chemistry 23 (2021) 763–766; doi:10.1039/D0GC03590D

data_7241884
_publ_section_title
;
 Electrochemical oxidative thiocyanation and amination of enaminones
 towards the synthesis of multi-substituted alkenes
;
_journal_issue                   2
_journal_name_full               'Green Chemistry'
_journal_page_first              763
_journal_page_last               766
_journal_paper_doi               10.1039/D0GC03590D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C10 H7 I N2 O S'
_chemical_formula_weight         330.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.823(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7399(2)
_cell_length_b                   13.3332(3)
_cell_length_c                   10.8147(2)
_cell_measurement_reflns_used    10594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      2
_cell_volume                     1110.29(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10304
_diffrn_reflns_theta_full        71.50
_diffrn_reflns_theta_max         71.50
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    24.218
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_refine_diff_density_max         2.812
_refine_diff_density_min         -2.382
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1342P)^2^+0.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                2028
_reflns_number_total             2152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0gc03590d2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7241884.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7241884