Enantioselective Direct α-Arylation of Pyrazol-5-ones with 2-Indolylmethanols via Organo-Metal Cooperative Catalysis.
Zhu, Zi-Qi; Shen, Yang; Liu, Jin-Xi; Tao, Ji-Yu; Shi, Feng; Organic letters 19 (2017) 1542–1545; doi:10.1021/acs.orglett.7b00351

data_1545564
_publ_section_title
;
 Enantioselective Direct \a-Arylation of Pyrazol-5-ones with
 2-Indolylmethanols via Organo-Metal Cooperative Catalysis.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1542
_journal_page_last               1545
_journal_paper_doi               10.1021/acs.orglett.7b00351
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_cell_measurement_theta_max      138.124
_cell_measurement_theta_min      7.511
_cell_volume                     2966.7(2)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_reflns_av_unetI/netI     0.0277
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_exptl_absorpt_coefficient_mu    0.574
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_refine_ls_abs_structure_details
; 
 Flack x determined using 2122 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_coef       0.0121(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0610P)^2^+0.3074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4932
_reflns_number_total             5085
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_cod_data_source_block           cu_dm16633_0m
_cod_depositor_comments          'Adding full bibliography for 1545564.cif.'
_cod_database_code               1545564
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2013-4
_shelx_res_checksum              45053
_shelx_hkl_checksum              93585