ICl/AgNO<sub>3</sub> Co-Catalyzed Radical Oxidation of Diaryl- and Alkylarylalkynes into 1,2-Diketones.
Yang, Wen; Chen, Yu; Yao, Yongqi; Yang, Xin; Lin, Qifu; Yang, Dingqiao; The Journal of organic chemistry 84 (2019) 11080–11090; doi:10.1021/acs.joc.9b01667

data_4033857
_publ_section_title
;
 ICl/AgNO<sub>3</sub> Co-Catalyzed Radical Oxidation of Diaryl- and
 Alkylarylalkynes into 1,2-Diketones.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11080
_journal_page_last               11090
_journal_paper_doi               10.1021/acs.joc.9b01667
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C24 H17 N O3'
_chemical_formula_sum            'C24 H17 N O3'
_chemical_formula_weight         367.38
_space_group_crystal_system      monoclinic
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Olex2 1.2
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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  1 omega   13.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6184   57.0000   60.0000 48

  2 omega   95.00  123.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  -30.0000 28

  3 omega  114.00  162.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega  132.00  159.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   45.0000 -120.0000 27

  5 omega  119.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000 -150.0000 27

  6 omega   94.00  162.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000 -150.0000 68

  7 omega   70.00  108.00   1.0000    5.0000
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  8 omega   68.00  117.00   1.0000    5.0000
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  9 omega   66.00  125.00   1.0000    5.0000
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 10 omega   60.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000 -150.0000 39

 11 omega   12.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.6184   57.0000 -150.0000 89

 12 omega   25.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -30.0000 44

 13 omega   36.00   63.00   1.0000    5.0000
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    -       90.5000  -45.0000    0.0000 27

 14 omega   30.00   68.00   1.0000    5.0000
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omega____ theta____ kappa____ phi______ frames
    -       90.5000  -75.0000   84.5203 64

 17 omega   24.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000   90.0000 25

 18 omega   19.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000   60.0000 27
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0213
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_diffrn_reflns_limit_h_min       -18
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_diffrn_source                   'sealed X-ray tube'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.2548P] where P=(Fo^2^+2Fc^2^)/3'
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O3) = Uanis(N1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C23(H23), C24(H24), C20(H20), C22(H22), C21(H21), C17(H17),
 C16(H16), C15(H15), C13(H13), C14(H14), C4(H4), C6(H6)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
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_olex2_submission_special_instructions 'No special instructions were received'