Tandem Thien- and benzannulations of α-alkenoyl-α-alkynyl ketene dithioacetals with cyanoacetates: synthesis of functionalized benzo[b]thiophenes.
Ming, Wenbo; Liu, Xiaocui; Wang, Lianjie; Liu, Jun; Wang, Mang; Organic letters 17 (2015) 1746–1749; doi:10.1021/acs.orglett.5b00523

data_1554869
_publ_section_title
;
 Tandem Thien- and benzannulations of \a-alkenoyl-\a-alkynyl ketene
 dithioacetals with cyanoacetates: synthesis of functionalized
 benzo[b]thiophenes.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1746
_journal_page_last               1749
_journal_paper_doi               10.1021/acs.orglett.5b00523
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C28 H19 N O3 S2'
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
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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^)+(0.0480P)^2^+0.5283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2419
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b00523_si_001.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1554869