Sn-Catalyzed Criegee-Type Rearrangement of Peroxyoxindoles Enabled by Catalytic Dual Activation of Esters and Peroxides.
Chaudhari, Moreshwar Bhagwan; Jayan, Krishna; Gnanaprakasam, Boopathy; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.9b03160

data_4037928
_publ_section_title
;
 Sn-Catalyzed Criegee-Type Rearrangement of Peroxyoxindoles Enabled by
 Catalytic Dual Activation of Esters and Peroxides.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03160
_journal_year                    2020
_chemical_formula_moiety         'C11 H13 N O3'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_theta_max         28.451
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_exptl_absorpt_coefficient_mu    0.097
_exptl_crystal_colour            colourless
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_exptl_crystal_description       rod
_exptl_crystal_F_000             462
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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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^)+(0.1700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3266
_refine_ls_wR_factor_ref         0.4302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             3714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b03160_si_003.cif
_cod_data_source_block           MC_a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4037928
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              95405
_shelx_hkl_checksum              2116