Visible-light photocatalytic radical addition-translocation-cyclization to construct sulfonyl-containing azacycles
Liang, Yuqing; Xu, Yi-Xin; Cai, Zhong-Jian; Ji, Shun-Jun; Chemical Communications  (2022) –; doi:10.1039/D2CC03799H

data_7130550
_publ_section_title
;
 Visible-light photocatalytic radical addition-translocation-cyclization
 to construct sulfonyl-containing azacycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03799H
_journal_year                    2022
_chemical_formula_moiety         'C24 H24 F N O2 S'
_chemical_formula_sum            'C24 H24 F N O2 S'
_chemical_formula_weight         409.50
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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Olex2 1.3
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2022-03-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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 11 omega   86.00  111.00   1.0000    4.0000
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 12 omega   57.00   91.00   1.0000    4.0000
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 13 omega   36.00   86.00   1.0000    4.0000
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 18 omega  100.00  133.00   1.0000    4.0000
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 19 omega  110.00  139.00   1.0000    4.0000
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 20 omega  152.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 21 omega  117.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 22 omega   64.00   92.00   1.0000    4.0000
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 23 omega   71.00   96.00   1.0000    4.0000
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 24 omega  136.00  169.00   1.0000    4.0000
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 25 omega   72.00   98.00   1.0000    4.0000
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 26 omega  111.00  143.00   1.0000    4.0000
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 27 omega  122.00  173.00   1.0000    4.0000
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 28 omega  152.00  177.00   1.0000    4.0000
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 29 omega  138.00  164.00   1.0000    4.0000
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 30 omega   50.00   75.00   1.0000    4.0000
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 31 omega   73.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 32 omega  153.00  178.00   1.0000    4.0000
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 33 omega   50.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -30.0000 34
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light colourless'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_goodness_of_fit_ref   1.031
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+0.1929P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           g210629a
_cod_database_code               7130550
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_chemical_oxdiff_formula         'C H N Br'
_reflns_odcompleteness_completeness 96.04
_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              18814
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_olex2_submission_special_instructions 'No special instructions were received'