An un-forgotten classic: the nitro-Mannich reaction between nitrones and silyl nitronates catalysed by B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>.
Guerzoni, Michael G.; van Ingen, Yara; Babaahmadi, Rasool; Wirth, Thomas; Richards, Emma; Melen, Rebecca L.; Chemical science 15 (2024) 2648–2654; doi:10.1039/d3sc05672d

data_1570773
_publ_section_title
;
 An un-forgotten classic: the nitro-Mannich reaction between nitrones and
 silyl nitronates catalysed by B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2648
_journal_page_last               2654
_journal_paper_doi               10.1039/d3sc05672d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         ' C32 H13 B F15 N O'
_chemical_formula_sum            'C32 H13 B F15 N O'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2023-10-16 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Mercury, ORTEP'
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_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -9
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.0626
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+2.6583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4493
_reflns_number_total             5518
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           RM2354_a
_cod_depositor_comments
'Adding full bibliography for 1570770--1570774.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570773
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              32851