Au(I)/Sc(III)-co-catalyzed tandem spiroannulation/cycloisomerization of 3-(2-ethynylaryl)-<i>N</i>-tosylaziridines with indoles to access 5<i>H</i>-benzo[<i>b</i>]carbazoles.
Wang, Wei; Zheng, Lan; Liang, Wen-Jie; Fu, Xin-Yi; Zhang, Yu-Qing; Meng, Ru-Fang; Zhang, Huan; Lin, Chenxiang; Su, Wei; Xiao, Jun-An; Organic & biomolecular chemistry 22 (2024) 5999–6003; doi:10.1039/d4ob00782d

data_7160047
_publ_section_title
;
 Au(I)/Sc(III)-co-catalyzed tandem spiroannulation/cycloisomerization of
 3-(2-ethynylaryl)-<i>N</i>-tosylaziridines with indoles to access
 5<i>H</i>-benzo[<i>b</i>]carbazoles.
;
_journal_issue                   29
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5999
_journal_page_last               6003
_journal_paper_doi               10.1039/d4ob00782d
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C25 H18 N2 O0'
_chemical_formula_weight         346.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                67.3840(10)
_cell_angle_beta                 76.173(2)
_cell_angle_gamma                84.943(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2463(10)
_cell_length_b                   10.1584(13)
_cell_length_c                   12.5010(15)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.77
_cell_volume                     938.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5099
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BAR
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                2484
_reflns_number_total             3535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ob00782d2.cif
_cod_data_source_block           ja_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160046--7160048.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7160047