Formation of δ-Lactones by Cerium-Catalyzed, Baeyer-Villiger-Type Coupling of β-Oxoesters, Enol Acetates, and Dioxygen.
Geibel, Irina; Dierks, Anna; Schmidtmann, Marc; Christoffers, Jens; The Journal of organic chemistry 81 (2016) 7790–7798; doi:10.1021/acs.joc.6b01441

data_4037086
_publ_section_title
;
 Formation of \d-Lactones by Cerium-Catalyzed, Baeyer-Villiger-Type
 Coupling of \b-Oxoesters, Enol Acetates, and Dioxygen.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7790
_journal_page_last               7798
_journal_paper_doi               10.1021/acs.joc.6b01441
_journal_volume                  81
_journal_year                    2016
_chemical_formula_structural     C16H17BrO4
_chemical_formula_sum            'C16 H17 Br O4'
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_cell_length_c                   22.658(4)
_cell_measurement_reflns_used    8137
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_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -31
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0400P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1924
_reflns_number_total             2320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01441_si_002.cif
_cod_data_source_block           7ab
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4037086
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.967
_exptl_absorpt_special_details
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_shelx_res_checksum              50584
_shelx_hkl_checksum              70195