Hydroxoiridium-Catalyzed Hydroarylation of Alkynes and Bicycloalkenes with N-Sulfonylbenzamides.
Nagamoto, Midori; Fukuda, Jun-Ichi; Hatano, Miyuki; Yorimitsu, Hideki; Nishimura, Takahiro; Organic letters 19 (2017) 5952–5955; doi:10.1021/acs.orglett.7b02950

data_1547732
_publ_section_title
;
 Hydroxoiridium-Catalyzed Hydroarylation of Alkynes and Bicycloalkenes
 with N-Sulfonylbenzamides.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5952
_journal_page_last               5955
_journal_paper_doi               10.1021/acs.orglett.7b02950
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C23 H21 N O3 S'
_chemical_formula_sum            'C23 H21 N O3 S'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.185(18)
_cell_angle_beta                 78.40(2)
_cell_angle_gamma                72.259(15)
_cell_formula_units_Z            4
_cell_length_a                   9.0699(11)
_cell_length_b                   13.9562(14)
_cell_length_c                   17.516(2)
_cell_measurement_reflns_used    2194
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.2
_cell_volume                     2067.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0187
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26996
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         6.569
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_refine_diff_density_max         0.454
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0345
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_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^)+(0.0469P)^2^+0.6708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6587
_reflns_number_total             7349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02950_si_002.cif
_cod_data_source_block           170227FU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1547732.cif.

2019-01-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C23 H21 N O3 S)'
_cod_original_formula_sum        'C46 H42 N2 O6 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     782.93
_cod_database_code               1547732
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45353
_shelx_hkl_checksum              53766