Yb(iii)-catalysed syn-thioallylation of ynamides.
Gogoi, Manash Protim; Vanjari, Rajeshwer; Prabagar, B.; Yang, Shengwen; Dutta, Shubham; Mallick, Rajendra K.; Gandon, Vincent; Sahoo, Akhila K.; Chemical communications (Cambridge, England) 57 (2021) 7521–7524; doi:10.1039/d1cc02611a

data_7128537
_publ_section_title
;
 Yb(iii)-catalysed syn-thioallylation of ynamides.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7521
_journal_page_last               7524
_journal_paper_doi               10.1039/d1cc02611a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C21 H21 N O2 S'
_chemical_formula_weight         351.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-23 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.838(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1683(9)
_cell_length_b                   18.221(3)
_cell_length_c                   8.3375(14)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.49
_cell_volume                     920.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16985
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.487
_exptl_absorpt_coefficient_mu    0.189
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 1771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.0687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                3877
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02611a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7128537.cif.'
_cod_original_cell_volume        920.3(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7128537
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6986