Stoichiometric to catalytic reactivity of the aryl cycloaurated species with arylboronic acids: insight into the mechanism of gold-catalyzed oxidative C(sp2)‒H arylation
Wu, Qian; Du, Chenglong; Huang, Yumin; Liu, Xingyan; Long, Zhen; Song, Feijie; You, Jingsong; Chem. Sci. 6 (2015) 288–; doi:10.1039/C4SC02070G

data_1517971
_publ_section_title
;
 Stoichiometric to catalytic reactivity of the aryl cycloaurated species
 with arylboronic acids: insight into the mechanism of gold-catalyzed
 oxidative C(sp2)--H arylation
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              288
_journal_paper_doi               10.1039/C4SC02070G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C18 H15 Au Br N'
_chemical_formula_sum            'C18 H15 Au Br N'
_chemical_formula_weight         522.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
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_diffrn_orient_matrix_UB_13      -0.0847062000
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_diffrn_orient_matrix_UB_22      -0.0026645000
_diffrn_orient_matrix_UB_23      -0.0345340000
_diffrn_orient_matrix_UB_31      -0.0021077000
_diffrn_orient_matrix_UB_32      -0.1314279000
_diffrn_orient_matrix_UB_33      0.0000338000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0480
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         5.370
_diffrn_source                   'Enhance (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    2.203
_exptl_crystal_F_000             1952
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2562
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1517970--1517972.cif.'
_cod_database_code               1517971
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_reflns_odcompleteness_completeness 99.84
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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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_shelx_res_checksum              12206