Rhodium(iii)-catalyzed indole-directed carbenoid aryl C‒H insertion/cyclization: access to 1,2-benzocarbazoles
Zhang, Zhenhui; Liu, Kunkun; Chen, Xun; Su, Shi-Jian; Deng, Yuanfu; Zeng, Wei; RSC Adv. 7 (2017) 30554–; doi:10.1039/C7RA04889K

data_7228470
_publ_section_title
;
 Rhodium(iii)-catalyzed indole-directed carbenoid aryl C--H
 insertion/cyclization: access to 1,2-benzocarbazoles
;
_journal_issue                   49
_journal_name_full               'RSC Adv.'
_journal_page_first              30554
_journal_paper_doi               10.1039/C7RA04889K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C26 H22 F N O4'
_chemical_formula_weight         431.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
2016-10-26 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.978(3)
_cell_angle_beta                 106.554(4)
_cell_angle_gamma                105.092(4)
_cell_formula_units_Z            4
_cell_length_a                   12.2335(5)
_cell_length_b                   13.0790(6)
_cell_length_c                   14.4423(5)
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      62.916
_cell_measurement_theta_min      4.237
_cell_volume                     2098.54(17)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAIRT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'CCD plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18225
_diffrn_reflns_theta_full        62.84
_diffrn_reflns_theta_max         62.84
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.7936
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+0.8460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                5645
_reflns_number_total             6724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra04889k2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2017-10-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H44 F2 N2 O8'
_cod_original_formula_weight         862.89
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2098.56(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228470