Fraternal twins: B2O2- or B2N2-doped polycyclic π systems and their formation mechanism via regiodivergent Au-versus amine catalyzed cycloadditions
Mittag, Simon M.; Klopf, Jonas; Virovets, Alexander; Peresypkina, Eugenia V.; Lerner, Hans-Wolfram; Helten, Holger; Wagner, Matthias; Dalton Transactions  (2026) –; doi:10.1039/D6DT00412A

data_7720369
_publ_section_title
;
 Fraternal twins: B<sub>2</sub>O<sub>2</sub>- or
 B<sub>2</sub>N<sub>2</sub>-doped polycyclic &#x3c0; systems and their
 formation mechanism <i>via</i> regiodivergent Au- <i>versus</i>
 amine-catalyzed cyclizations.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5553
_journal_page_last               5564
_journal_paper_doi               10.1039/d6dt00412a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C27 H29 B N2 O, C6 H6'
_chemical_formula_sum            'C33 H35 B N2 O'
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_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
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_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device       '2-circle goniometer'
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_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.9639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5313
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00412a2.cif
_cod_data_source_block           BN2OH_sm374_wa3802
_cod_depositor_comments
'Adding full bibliography for 7720366--7720383.cif.'
_cod_original_cell_volume        2773.66(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720369
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              93462