Unified Strategy for Nickel-Catalyzed C-2 Alkylation of Indoles through Chelation Assistance
Soni, Vineeta; Jagtap, Rahul A.; Gonnade, Rajesh G.; Punji, Benudhar; ACS Catalysis 6 (2016) 5666–; doi:10.1021/acscatal.6b02003

data_4513921
_publ_section_title
;
 Unified Strategy for Nickel-Catalyzed C-2 Alkylation of Indoles through
 Chelation Assistance
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              5666
_journal_paper_doi               10.1021/acscatal.6b02003
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C15 H18 Cl N3 Ni O'
_chemical_formula_sum            'C15 H18 Cl N3 Ni O'
_chemical_formula_weight         350.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.31
_cell_volume                     3039.51(11)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.976
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11801
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.7126
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       BLOCK
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_refine_diff_density_max         0.225
_refine_diff_density_min         -0.341
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+2.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2510
_reflns_number_total             2682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b02003_si_003.cif
_cod_data_source_block           VS_E_23_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513921--4513922.cif.
;
_cod_database_code               4513921
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.713
_shelxl_version_number           2013-3
_shelx_res_checksum              23822
_shelx_hkl_checksum              79094