Palladium-Catalyzed Stereospecific Oxidative Cascade Reaction of Allenes for the Construction of Pyrrole Rings: Control of Reactivity and Selectivity
Li, Man-Bo; Grape, Erik Svensson; Bäckvall, Jan-E.; ACS Catalysis 9 (2019) 5184–; doi:10.1021/acscatal.9b01041

data_4514409
_publ_section_title
;
 Palladium-Catalyzed Stereospecific Oxidative Cascade Reaction of Allenes
 for the Construction of Pyrrole Rings: Control of Reactivity and
 Selectivity
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              5184
_journal_paper_doi               10.1021/acscatal.9b01041
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C31 H31 N O3 S'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_diffrn_ambient_temperature      295(2)
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G&#x00C3;&#x00B6;ttingen, Germany.'
_exptl_crystal_colour            colourless
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_R_factor_all          0.1478
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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^)+(0.0972P)^2^+2.0585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
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_reflns_number_gt                2103
_reflns_number_total             3829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b01041_si_004.cif
_cod_data_source_block           manbo_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514409.cif.
;
_cod_database_code               4514409
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              21181
_shelx_hkl_checksum              21360