A Self-Catalyzed Reaction of 1,2-Dibenzoyl o-Carborane with Hydrosilanes ‒ Formation of New Hydrofuranes
Jaiswal, Kuldeep; Volodarsky , Solomon; Kampel, Vladimir; Dobrovetsky, Roman; Chemical Communications  (2019) –; doi:10.1039/C9CC04780H

data_7123960
_publ_section_title
;
 A Self-Catalyzed Reaction of 1,2-Dibenzoyl o-Carborane with Hydrosilanes
 -- Formation of New Hydrofuranes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04780H
_journal_year                    2019
_chemical_formula_moiety         'C16 H22 B10 O'
_chemical_formula_sum            'C16 H22 B10 O'
_chemical_formula_weight         338.43
_chemical_name_common            'Dimitry676b (Roman TA)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                79.163(3)
_cell_angle_beta                 89.799(2)
_cell_angle_gamma                77.239(4)
_cell_formula_units_Z            4
_cell_length_a                   11.2264(11)
_cell_length_b                   13.0984(13)
_cell_length_c                   13.4829(13)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.188
_cell_measurement_theta_min      1.539
_cell_volume                     1897.7(3)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16345
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         25.188
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4613
_reflns_number_total             6750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04780h2.cif
_cod_data_source_block           Dimitry676b
_cod_database_code               7123960
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              5245