Experiment and Computational Study on the Regioselectivity of Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman Cyclization of Enediynes.
Das, Eshani; Basak, Shyam; Anoop, Anakuthil; Basak, Amit; The Journal of organic chemistry 83 (2018) 7730–7740; doi:10.1021/acs.joc.8b00624

data_4035624
_publ_section_title
;
 Experiment and Computational Study on the Regioselectivity of
 Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman
 Cyclization of Enediynes.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7730
_journal_page_last               7740
_journal_paper_doi               10.1021/acs.joc.8b00624
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C21 H20 Br N O3 S'
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_cell_measurement_theta_max      25.92
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_cell_volume                     1967.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker SMART APEX'
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_diffrn_reflns_av_unetI/netI     0.1536
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.866
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_diffrn_reflns_limit_l_min       -12
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.8925
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             912
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.191
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_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1967.1(6)
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