An unconventional sulfur-to-selenium-to-carbon radical transfer: chemo-and regioselective cyclization of yne-ynamides
Dutta, Shubham; Prabagar, B.; Vanjari, Rajeshwer; Gandon, Vincent; Sahoo, Akhila K.; Green Chemistry 22 (2020) 1113–1118; doi:10.1039/C9GC03745D

data_7239751
_publ_section_title
;
 An unconventional sulfur-to-selenium-to-carbon radical transfer:
 chemo-and regioselective cyclization of yne-ynamides
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              1113
_journal_page_last               1118
_journal_paper_doi               10.1039/C9GC03745D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C30 H25 N O2 S Se'
_chemical_formula_sum            'C30 H25 N O2 S Se'
_chemical_formula_weight         542.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-02 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.471(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2629(11)
_cell_length_b                   18.353(3)
_cell_length_c                   22.063(5)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.40
_cell_volume                     2533.6(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    1.592
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+4.8131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4250
_reflns_number_total             5778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9gc03745d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7239751.cif.

 Adding full bibliography for 7239751.cif.
;
_cod_original_cell_volume        2533.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239751
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              23682