Palladium-Catalyzed Oxidative Annulation of ortho-Alkenylanilines and Allenes: an Access to Benzo[b]azepines.
Wu, Lisha; Meng, Yinfeng; Ferguson, Jamie; Wang, Lijie; Zeng, Fanlong; The Journal of organic chemistry  (2017) –; doi:10.1021/acs.joc.7b00012

data_4032673
_publ_section_title
;
 Palladium-Catalyzed Oxidative Annulation of ortho-Alkenylanilines and
 Allenes: an Access to Benzo[b]azepines.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.7b00012
_journal_year                    2017
_chemical_formula_moiety         'C26 H25 N O2 S'
_chemical_formula_sum            'C26 H25 N O2 S'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_volume                     2189.4(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_coefficient_mu    0.170
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2650
_reflns_number_total             3889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b00012_si_002.cif
_cod_data_source_block           xb9658_0m
_cod_original_cell_volume        2189.5(18)
_cod_database_code               4032673
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.976
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