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_4029962
_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 H24 Cl2 N Rh, H2 O'
_chemical_formula_sum            'C18 H26 Cl2 N O Rh'
_chemical_formula_weight         446.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4410(4)
_cell_length_b                   15.3649(8)
_cell_length_c                   16.7791(9)
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.44
_cell_volume                     1907.96(18)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
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_refine_ls_R_factor_all          0.0889
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2892
_reflns_number_total             4677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501465q_si_001.cif
_cod_data_source_block           rhncr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/c  '
_cod_database_code               4029962