C-h activation guided by aromatic N-h ketimines: synthesis of functionalized isoquinolines using benzyl azides and alkynes.
Gupta, Sreya; Han, Junghoon; Kim, Yongjin; Lee, Soon W.; Rhee, Young Ho; Park, Jaiwook; The Journal of organic chemistry 79 (2014) 9094–9103; doi:10.1021/jo501465q

data_4029961
_publ_section_title
;
 C-h activation guided by aromatic N-h ketimines: synthesis of
 functionalized isoquinolines using benzyl azides and alkynes.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9094
_journal_page_last               9103
_journal_paper_doi               10.1021/jo501465q
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C18 H23 Cl N Rh'
_chemical_formula_sum            'C18 H23 Cl N Rh'
_chemical_formula_weight         391.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
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_symmetry_space_group_name_Hall  'P 2c -2n'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   15.576(5)
_cell_length_c                   8.563(3)
_cell_measurement_reflns_used    3666
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.60
_cell_volume                     3621(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22087
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.573
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
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_refine_ls_number_reflns         7014
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_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                3429
_reflns_number_total             7014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501465q_si_002.cif
_cod_data_source_block           rhnr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029961--4029962.cif.
;
_cod_original_sg_symbol_H-M      'Pna2(1) '
_cod_database_code               4029961