How To Achieve High Regioselectivity in Barrier-less Nucleophilic Addition to p-Benzynes Generated via Bergman Cyclization of Unsymmetrical Cyclic Azaenediyne?
Das, Eshani; Basak, Shyam; Anoop, Anakuthil; Chand, Santanu; Basak, Amit; The Journal of organic chemistry 84 (2019) 2911–2921; doi:10.1021/acs.joc.9b00060

data_4033694
_publ_section_title
;
 How To Achieve High Regioselectivity in Barrier-less Nucleophilic
 Addition to p-Benzynes Generated via Bergman Cyclization of Unsymmetrical
 Cyclic Azaenediyne?
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2911
_journal_page_last               2921
_journal_paper_doi               10.1021/acs.joc.9b00060
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C21 H20 Br N O3 S'
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_cell_measurement_reflns_used    3136
_cell_measurement_temperature    100(2)
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_max         24.797
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_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_process_details   SADABS
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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^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00060_si_002.cif
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_cod_original_cell_volume        1859.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_shelxl_version_number     2014/7
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