Electrocatalytic three-component annulation-halosulfonylation of 1,6-enynes toward 1-indanones using sodium halides as both halogen sources and electrolytes
Zhang, Tian-Shu; Hao, Wen-Juan; Wang, Rong; Wang, Shi-Chao; Tu, Shu-Jiang; Jiang, Bo; Green Chemistry 22 (2020) 4259–4269; doi:10.1039/D0GC00771D

data_7240708
_publ_section_title
;
 Electrocatalytic three-component annulation-halosulfonylation of
 1,6-enynes toward 1-indanones using sodium halides as both halogen
 sources and electrolytes
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              4259
_journal_page_last               4269
_journal_paper_doi               10.1039/D0GC00771D
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C27 H26 I O3.5 S'
_chemical_formula_weight         565.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2020-03-03 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                62.4290(10)
_cell_angle_beta                 66.999(2)
_cell_angle_gamma                79.648(3)
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_cell_length_b                   12.3051(11)
_cell_length_c                   12.3219(12)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.547
_cell_measurement_theta_min      2.431
_cell_volume                     1210.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6047
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0035(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0900
_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^)+(0.0763P)^2^+15.0792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                3191
_reflns_number_total             4149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0gc00771d2.cif
_cod_data_source_block           190319k
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240708.cif.

 Adding full bibliography for 7240708.cif.
;
_cod_original_cell_volume        1210.34(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27 H26 I O3.50 S'
_cod_database_code               7240708