Iodine-catalyzed thioallylation of indoles using Bunte salts prepared from Baylis-Hillman bromides.
Gupta, Prince Kumar; Yadav, Arvind Kumar; Sharma, Anup Kumar; Singh, Krishna Nand; Organic & biomolecular chemistry 19 (2021) 3484–3488; doi:10.1039/d1ob00377a

data_7157986
_publ_section_title
;
 Iodine-catalyzed thioallylation of indoles using Bunte salts prepared
 from Baylis-Hillman bromides.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3484
_journal_page_last               3488
_journal_paper_doi               10.1039/d1ob00377a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C24 H17 Cl N2 S'
_chemical_formula_sum            'C24 H17 Cl N2 S'
_chemical_formula_weight         400.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.9210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2203(3)
_cell_length_b                   15.9604(5)
_cell_length_c                   13.5514(4)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.731
_cell_measurement_theta_min      2.552
_cell_volume                     1975.19(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Goniometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    0.311
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       Block
_exptl_crystal_F_000             832
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.7515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3307
_reflns_number_total             4184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00377a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7157986.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157986
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83574