Conjugated Thiophene-Fused Isatin Dyes through Intramolecular Direct Arylation.
Nitti, Andrea; Signorile, Marco; Boiocchi, Massimo; Bianchi, Gabriele; Po, Riccardo; Pasini, Dario; The Journal of organic chemistry 81 (2016) 11035–11042; doi:10.1021/acs.joc.6b01922

data_4037287
_publ_contact_author
;
  Dario Pasini
  Dipartimento di Chimica 
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_section_title
;
 Conjugated Thiophene-Fused Isatin Dyes through Intramolecular Direct
 Arylation.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11035
_journal_page_last               11042
_journal_paper_doi               10.1021/acs.joc.6b01922
_journal_volume                  81
_journal_year                    2016
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_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     1053.1(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
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_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
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_refine_ls_R_factor_all          0.0530
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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^)+(0.0580P)^2^+0.3170P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1096
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_reflns_number_total             4129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01922_si_002.cif
_cod_data_source_block           5_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' 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 

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2 (C13 H7 N O2 S)'
_cod_original_formula_sum        'C26 H14 N2 O4 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     482.52
_cod_database_code               4037287
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51785
_shelx_hkl_checksum              61050