Oxy-sulfonylation of terminal alkynes via C–S coupling enabled by copper photoredox catalysis
Pampana, V. Kishore Kumar; Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Das, Deb Kumar; Lin, Chun-Cheng; Hwu, Jih Ru; Hwang, Kuo Chu; Green Chemistry 23 (2021) 3569–3574; doi:10.1039/D1GC00736J

data_7242675
_publ_section_title
;
 Oxy-sulfonylation of terminal alkynes via C--S coupling enabled by copper
 photoredox catalysis
;
_journal_issue                   10
_journal_name_full               'Green Chemistry'
_journal_page_first              3569
_journal_page_last               3574
_journal_paper_doi               10.1039/D1GC00736J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C13 H12 O3 S2'
_chemical_formula_weight         280.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                84.488(5)
_cell_angle_beta                 88.558(5)
_cell_angle_gamma                89.975(5)
_cell_formula_units_Z            8
_cell_length_a                   5.5069(6)
_cell_length_b                   13.3044(16)
_cell_length_c                   35.296(4)
_cell_measurement_reflns_used    7717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3007
_cell_measurement_theta_min      2.4302
_cell_volume                     2573.2(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34484
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.160
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+57.3237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3010
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8563
_reflns_number_total             10470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc00736j2.cif
_cod_data_source_block           180534lt_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7242675--7242676.cif.
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_cod_database_code               7242675
_shelxl_version_number           2014/6
_shelx_res_checksum              69745