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_4513922
_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         'C17 H21 N3 Ni O3, 0.5(H2 O)'
_chemical_formula_sum            'C17 H22 N3 Ni O3.5'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_volume                     3508.25(15)
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_diffrn_ambient_temperature      200(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27747
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.7579
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       BLOCK
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0316P)^2^+2.0991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5367
_reflns_number_total             6182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b02003_si_002.cif
_cod_data_source_block           VS_E_25_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               4513922
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.758
_shelxl_version_number           2013-3
_shelx_res_checksum              5607
_shelx_hkl_checksum              98980