Synthetic Utility of Arylmethylsulfones: Annulative π-Extension of Aromatics and Hetero-aromatics Involving Pd(0)-Catalyzed Heck Coupling Reactions.
Sankar, Elumalai; Raju, Potharaju; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.; The Journal of organic chemistry 82 (2017) 13583–13593; doi:10.1021/acs.joc.7b01813

data_4033233
_publ_section_title
;
 Synthetic Utility of Arylmethylsulfones: Annulative \p-Extension of
 Aromatics and Hetero-aromatics Involving Pd(0)-Catalyzed Heck Coupling
 Reactions.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13583
_journal_page_last               13593
_journal_paper_doi               10.1021/acs.joc.7b01813
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C48 H34 N4 O5 S3'
_chemical_formula_weight         842.97
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_a                   8.4415(3)
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_cell_length_c                   15.8710(6)
_cell_measurement_reflns_used    7320
_cell_measurement_temperature    293(2)
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_cell_volume                     2010.16(13)
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_computing_data_collection       'APEX2 (Bruker , 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker , 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \ f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.30
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_exptl_absorpt_correction_T_max  0.953
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+1.8613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 4033233--4033234.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4033233