Selective Construction of Diverse Polycyclic Spirooxindoles via a Three-Component Reaction of Cyclic Mercapto-Substituted β-Enamino Esters, Isatins, and Cyclic 1,3-Diketones.
Sun, Quan-Shun; Sun, Jing; Pan, Liu-Na; Yan, Chao-Guo; The Journal of organic chemistry 85 (2020) 12117–12127; doi:10.1021/acs.joc.0c01290

data_4038786
_publ_section_title
;
 Selective Construction of Diverse Polycyclic Spirooxindoles via a
 Three-Component Reaction of Cyclic Mercapto-Substituted \b-Enamino
 Esters, Isatins, and Cyclic 1,3-Diketones.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12117
_journal_page_last               12127
_journal_paper_doi               10.1021/acs.joc.0c01290
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C35 H25 F N2 O6 S'
_chemical_formula_sum            'C35 H25 F N2 O6 S'
_chemical_formula_weight         620.63
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_cell_length_b                   13.7549(8)
_cell_length_c                   14.4974(8)
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.44
_cell_volume                     3022.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -16
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.171
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; 
 Flack x determined using 1391 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5735
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_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3864
_reflns_number_total             5735
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_cod_depositor_comments
'Adding full bibliography for 4038776--4038786.cif.'
_cod_database_code               4038786
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              41833
_shelx_hkl_checksum              86414