One-Pot Transannulation of N-Sulfonyl-1,2,3-triazoles to Dihydro-β-carbolines and Dihydroisoquinolines via Rhodium-Catalyzed C-H Insertion-cum-Base-Mediated Aza-Michael Reaction.
Rajasekar, Shanmugam; Anbarasan, Pazhamalai; The Journal of organic chemistry 84 (2019) 7747–7761; doi:10.1021/acs.joc.9b00644

data_4034678
_publ_section_title
;
 One-Pot Transannulation of N-Sulfonyl-1,2,3-triazoles to
 Dihydro-\b-carbolines and Dihydroisoquinolines via Rhodium-Catalyzed C-H
 Insertion-cum-Base-Mediated Aza-Michael Reaction.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7747
_journal_page_last               7761
_journal_paper_doi               10.1021/acs.joc.9b00644
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C32  H32  N2  O3  S1'
_chemical_formula_sum            'C32 H32 N2 O3 S'
_chemical_formula_weight         524.65
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2019-03-02 deposited with the CCDC.	2019-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.2766(10)
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_cell_angle_gamma                92.6408(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6007(3)
_cell_length_b                   11.6604(3)
_cell_length_c                   12.0513(3)
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    296(2)
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_cell_measurement_wavelength     0.71073
_cell_volume                     1363.48(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        24.926
_diffrn_reflns_theta_max         24.926
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.22
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.335
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     345
_refine_ls_number_reflns         4770
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.06
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0
_reflns_number_gt                3553
_reflns_number_total             4770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00644_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4034678
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.977
_shelx_shelxl_version_number     2014/7