Ring-Opening Reactions of NHC-Boriranes with In Situ Generated HCl: Synthesis of a New Class of NHC-Boralactones.
Dai, Wen; Geib, Steven J.; Curran, Dennis P.; Journal of the American Chemical Society 141 (2019) 3623–3629; doi:10.1021/jacs.8b13010

data_4127820
_publ_section_title
;
 Ring-Opening Reactions of NHC-Boriranes with In Situ Generated HCl:
 Synthesis of a New Class of NHC-Boralactones.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3623
_journal_page_last               3629
_journal_paper_doi               10.1021/jacs.8b13010
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C14 H23 B N2 O4'
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_space_group_name_H-M_alt        'P c a 21'
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_diffrn_source                   'Bruker X8 Prospector Ultra Cu IMS'
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_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       blade
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_coef       0.0027(3)
_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_number_restraints     1
_refine_ls_restrained_S_all      1.461
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.0680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.914
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_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2193
_reflns_number_total             2642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13010_si_006.cif
_cod_data_source_block           wendaidb1082a_a
_cod_database_code               4127820
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              44242
_shelx_hkl_checksum              87940