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_1573669
_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            'C19 H31 B10 N2 O2 S'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-23 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.720(4)
_cell_angle_beta                 100.394(4)
_cell_angle_gamma                105.753(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2795(9)
_cell_length_b                   15.2051(13)
_cell_length_c                   17.1951(14)
_cell_measurement_reflns_used    1933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.61
_cell_volume                     2538.8(4)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50828
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.982373
_exptl_absorpt_correction_T_min  0.839169
_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            Colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       Plate
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_exptl_crystal_size_mid          0.320
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_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         16590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1088P)^2^+2.4249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12359
_reflns_number_total             16590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03378g2.cif
_cod_data_source_block           SB7
_cod_depositor_comments
;
Adding full bibliography for 1573667--1573676.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H62 B20 N4 O4 S2'
_cod_original_formula_weight         919.23
_cod_original_formula_units_Z            2
_cod_database_code               1573669
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              70572
_shelx_hkl_checksum              42294