Cyclization Cascades via N-Amidyl Radicals toward Highly Functionalized Heterocyclic Scaffolds.
Fuentes, Noelia; Kong, Wangqing; Fernández-Sánchez, Luis; Merino, Estíbaliz; Nevado, Cristina; Journal of the American Chemical Society 137 (2015) 964–973; doi:10.1021/ja5115858

data_4123316
_publ_section_title
;
 Cyclization Cascades via N-Amidyl Radicals toward Highly Functionalized
 Heterocyclic Scaffolds.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              964
_journal_page_last               973
_journal_paper_doi               10.1021/ja5115858
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C26 H20 F3 N O'
_chemical_formula_sum            'C26 H20 F3 N O'
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
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SHELXS97 (Sheldrick, 2008)
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;
  1 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865   37.0000  150.0000 84

  2 omega  -96.00   -2.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865   37.0000   90.0000 84

  4 omega  -96.00   -2.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865  125.0000   90.0000 94

  5 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865   37.0000  -30.0000 84

  6 omega  -49.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865   37.0000   30.0000 84

  7 omega  -35.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8865  -37.0000 -180.0000 102

  8 omega   35.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 56

  9 omega   35.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 56

 10 omega   35.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -90.0000 81

 11 omega   82.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  150.0000 96

 12 omega   82.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 96

 13 omega   29.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  120.0000 80

 14 omega  100.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000   90.0000 78

 15 omega   83.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 95

 16 omega  100.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000 -150.0000 78

 17 omega   35.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   30.0000 81

 18 omega   35.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 81

 19 omega   29.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   60.0000 80

 20 omega   82.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 96

 21 omega   35.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 81

 22 omega   39.00  143.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 104

 23 omega   38.00   99.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 61

 24 omega   35.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000    0.0000 81

 25 omega   35.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 81

 26 omega   38.00   99.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 61

 27 omega   29.00   79.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  -60.0000 50
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_diffrn_reflns_av_unetI/netI     0.0094
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
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'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+2.7108P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4123315--4123319.cif.'
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_shelxl_version_number           2013-4
_chemical_oxdiff_usercomment     'Noelia Fuentes, PhD'
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C)
;
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