Catalytic Formal [4 + 2] Cycloadditions between Unactivated Allenes and N-Hydroxyaniline Catalyzed by AuCl3/CuCl2/O2.
Chen, Jian-Ming; Chang, Chin-Jung; Ke, Yao-Jin; Liu, Rai-Shung; The Journal of organic chemistry 79 (2014) 4306–4311; doi:10.1021/jo500009x

data_4029383
_publ_section_title
;
 Catalytic Formal [4 + 2] Cycloadditions between Unactivated Allenes and
 N-Hydroxyaniline Catalyzed by AuCl3/CuCl2/O2.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4306
_journal_page_last               4311
_journal_paper_doi               10.1021/jo500009x
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C23 H21 N O'
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_cell_angle_beta                 97.711(3)
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_cell_length_a                   5.6805(4)
_cell_length_b                   10.0159(6)
_cell_length_c                   15.1868(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0491
_cell_measurement_theta_min      3.4680
_cell_volume                     849.80(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_h_min       -4
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_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9486
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Tabullar
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_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0397
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1479
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500009x_si_001.cif
_cod_data_source_block           120946lt_0m
_cod_depositor_comments
;Adding full bibliography for 4029383.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4029383