Selective Synthesis of Alkynylated Isoquinolines and Biisoquinolines via Rh(III) Catalyzed C-H Activation/1,3-Diyne Strategy.
Feng, Ruokun; Ning, Hanqi; Su, Han; Gao, Yuan; Yin, Haotian; Wang, Yudan; Yang, Zhen; Qi, Chenze; The Journal of organic chemistry 82 (2017) 10408–10417; doi:10.1021/acs.joc.7b01867

data_4032864
_publ_section_title
;
 Selective Synthesis of Alkynylated Isoquinolines and Biisoquinolines via
 Rh(III) Catalyzed C-H Activation/1,3-Diyne Strategy.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10408
_journal_page_last               10417
_journal_paper_doi               10.1021/acs.joc.7b01867
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C40 H40 N2'
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_cell_formula_units_Z            2
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_cell_length_c                   12.4256(12)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    298(2)
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_cell_volume                     1604.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.1279
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_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2509
_reflns_number_total             5561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b01867_si_003.cif
_cod_data_source_block           151110d
_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/ACS/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 

 Adding full bibliography for 4032864--4032865.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4032864