Experimental and computational study of BF<sub>3</sub>-catalyzed transformations of <i>ortho</i>-(pivaloylaminomethyl)benzaldehydes: an unexpected difference from TFA catalysis.
Koványi-Lax, Györgyi; Hargitai, Csilla; Ábrányi-Balogh, Péter; Nagy, Tamás; Tóth, Gábor; Garádi, Zsófia; Németh, Gábor; Pandur, Angéla; Horváth, Simon; Dancsó, András; Simig, Gyula; Volk, Balázs; Organic & biomolecular chemistry 20 (2022) 1933–1944; doi:10.1039/d1ob02308j

data_7158524
_publ_section_title
;
 Experimental and computational study of BF<sub>3</sub>-catalyzed
 transformations of <i>ortho</i>-(pivaloylaminomethyl)benzaldehydes: an
 unexpected difference from TFA catalysis.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1933
_journal_page_last               1944
_journal_paper_doi               10.1039/d1ob02308j
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C28 H32 N2 O7 '
_chemical_formula_sum            'C28 H32 N2 O7'
_chemical_formula_weight         508.57
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.7233(8)
_cell_length_b                   23.323(2)
_cell_length_c                   30.276(3)
_cell_measurement_reflns_used    6513
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      51.9
_cell_measurement_theta_min      6.7
_cell_volume                     5453.6(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.160
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56860
_diffrn_reflns_theta_full        71.64
_diffrn_reflns_theta_max         71.64
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2160.00
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         16.70
_refine_diff_density_min         -46.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     366
_refine_ls_number_reflns         18308
_refine_ls_R_factor_gt           0.1747
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    16.3410    4.4381    10.9630
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                17935
_reflns_number_total             5271
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ob02308j3.cif
_cod_data_source_block           '_127462_2'
_cod_depositor_comments
'Adding full bibliography for 7158523--7158524.cif.'
_cod_original_cell_volume        5453.7(10)
_cod_original_formula_sum        'C28 H32 N2 O7 '
_cod_database_code               7158524