(3 + 2)-Cycloaddition of bicyclobutanes and thioketones: access to 2-thiabicyclo[2.1.1]hexanes without the use of catalysts or light
Knyazev, Daniil A.; George, Malini; Werz, Daniel B.; Chemical Science 16 (2025) 8588–8593; doi:10.1039/D5SC00125K

data_1574292
_publ_section_title
;
 (3 + 2)-Cycloaddition of bicyclobutanes and thioketones: access to
 2-thiabicyclo[2.1.1]hexanes without the use of catalysts or light
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8588
_journal_page_last               8593
_journal_paper_doi               10.1039/D5SC00125K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C32 H28 O S'
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;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-10-07 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
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'Bruker BIS 2018.9.0.3/05-Dec-2018 and APEX5_2023.9-2'
_computing_data_reduction        'SAINT V8.41'
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_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_measurement_method       '\w and \f scans'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'microfocus sealed X-ray tube'
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;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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'Crystals were obtained at room temperature by slow solvent evaporation from asolution of the compound dissolved in dichloromethane.'
_exptl_crystal_size_max          0.417
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0518
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+1.4109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6238
_reflns_number_total             7347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00125k2.cif
_cod_data_source_block           Werz_DK325main_a
_cod_depositor_comments
'Adding full bibliography for 1574291--1574294.cif.'
_cod_original_cell_volume        2398.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574292
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.974
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              71305