Synthesis of maleimide-functionalized carboranes and their utility in Michael addition reactions
Ol'shevskaya, Valentina A.; Alpatova, Victoria M.; Makarenkov, Anton V.; Kononova, Elena G.; Smol’yakov, Alexander F.; Peregudov, Alexander S.; Rys, Evgeny G.; New Journal of Chemistry 45 (2021) 12159–12167; doi:10.1039/D1NJ02499J

data_7060766
_publ_section_title
;
 Synthesis of maleimide-functionalized carboranes and their utility in
 Michael addition reactions
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12159
_journal_page_last               12167
_journal_paper_doi               10.1039/D1NJ02499J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C6 H12 B10 Br N O2'
_chemical_formula_sum            'C6 H12 B10 Br N O2'
_chemical_formula_weight         318.314
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.708(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8948(14)
_cell_length_b                   9.0438(10)
_cell_length_c                   22.866(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.615
_cell_measurement_theta_min      2.437
_cell_volume                     2752.1(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52755
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
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_refine_diff_density_rms         0.0787
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             13.1780
_refine_ls_extinction_coef       0.00089(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     434
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0373
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.2817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -17
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -11
_reflns_number_gt                4617
_reflns_number_total             5407
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj02499j2.cif
_cod_data_source_block           kta
_cod_depositor_comments
'Adding full bibliography for 7060766--7060768.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7060766
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
;
_olex2_submission_special_instructions 'No special instructions were received'