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_7158523
_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         'C26 H32 N2 O3 '
_chemical_formula_sum            'C26 H32 N2 O3'
_chemical_formula_weight         420.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.0438(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.1754(3)
_cell_length_b                   19.1840(6)
_cell_length_c                   13.4902(4)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    174.1
_cell_measurement_theta_max      71.7
_cell_measurement_theta_min      6.7
_cell_volume                     2338.17(13)
_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      174
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_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  0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16192
_diffrn_reflns_theta_full        71.83
_diffrn_reflns_theta_max         71.83
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.744
_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    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         7.36
_refine_diff_density_min         -18.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7664
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    2183.7000    3010.1900    862.0270
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                7626
_reflns_number_total             3879
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ob02308j3.cif
_cod_data_source_block           '_136327_1'
_cod_depositor_comments
'Adding full bibliography for 7158523--7158524.cif.'
_cod_original_formula_sum        'C26 H32 N2 O3 '
_cod_database_code               7158523