Application of the aza-Wittig reaction for the synthesis of carboranyl Schiff bases, benzothiazoles and benzoselenazolines.
Crujeiras, Pablo; Vázquez-Carballo, Irene; Sousa-Pedrares, Antonio; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2819–2832; doi:10.1039/d4dt03378g

data_1573668
_publ_section_title
;
 Application of the aza-Wittig reaction for the synthesis of carboranyl
 Schiff bases, benzothiazoles and benzoselenazolines.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2819
_journal_page_last               2832
_journal_paper_doi               10.1039/d4dt03378g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C9 H17 B10 N O'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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_audit_update_record
;
2024-10-23 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
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_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of G\"ottingen, Germany, 1996.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       Prism
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_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0822
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+1.2069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3882
_reflns_number_total             5277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03378g2.cif
_cod_data_source_block           SB2
_cod_depositor_comments
'Adding full bibliography for 1573667--1573676.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573668
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.969
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_shelx_res_checksum              29114
_shelx_hkl_checksum              36330