Direct regioselective C–H borylation of [5]helicene
Kaiser, R. P.; Ulč, J.; Císařová, I.; Nečas, D.; RSC Advances 8 (2018) 580–; doi:10.1039/C7RA13021J

data_7229851
_publ_section_title
;
 Direct regioselective C--H borylation of [5]helicene
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              580
_journal_paper_doi               10.1039/C7RA13021J
_journal_volume                  8
_journal_year                    2018
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C28 H25 B O2'
_chemical_formula_sum            'C28 H25 B O2'
_chemical_formula_weight         404.29
_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-2017/1
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                81.219(2)
_cell_angle_beta                 79.289(2)
_cell_angle_gamma                86.038(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0397(5)
_cell_length_b                   9.6270(6)
_cell_length_c                   14.3024(8)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5286
_cell_measurement_theta_min      2.4166
_cell_volume                     1074.00(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25588
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0429P)^2^+0.3308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4261
_reflns_number_total             4946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra13021j2.cif
_cod_data_source_block           mo_dn_5hel_mono2_kotora_5
_cod_database_code               7229851
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              71042