Iron-Catalyzed α-Arylation of Deoxybenzoins with Arenes through an Oxidative Dehydrogenative Approach.
Chen, Tao; Li, Yi-Fan; An, Yang; Zhang, Fu-Min; Organic letters 18 (2016) 4754–4757; doi:10.1021/acs.orglett.6b02516

data_1555801
_publ_section_title
;
 Iron-Catalyzed \a-Arylation of Deoxybenzoins with Arenes through an
 Oxidative Dehydrogenative Approach.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4754
_journal_page_last               4757
_journal_paper_doi               10.1021/acs.orglett.6b02516
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C21 H17 Br O2'
_chemical_formula_sum            'C21 H17 Br O2'
_chemical_formula_weight         381.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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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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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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_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_details
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  1 omega  -13.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  120.0000 38

  2 omega  -47.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -57.0000  -30.0000 83

  3 omega   12.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291   38.0000  150.0000 65

  4 omega   38.00   76.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  178.0000  -60.0000 38
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_av_unetI/netI     0.0658
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_diffrn_reflns_theta_min         3.564
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_min  0.88472
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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,
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_exptl_crystal_colour            'clear light colourless'
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 Refined as a perfect inversion twin.
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'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
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_olex2_date_sample_data_collection 2016-03-16
_olex2_submission_special_instructions 'No special instructions were received'