Nickel(II)-catalyzed asymmetric thio-Claisen rearrangement of α-diazo pyrazoleamides with thioindoles.
Yang, Wei; Lin, Xiaobin; Zhang, Yongyan; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming; Chemical communications (Cambridge, England) 56 (2020) 10002–10005; doi:10.1039/d0cc04590j

data_7126953
_publ_section_title
;
 Nickel(II)-catalyzed asymmetric thio-Claisen rearrangement of \a-diazo
 pyrazoleamides with thioindoles.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10002
_journal_page_last               10005
_journal_paper_doi               10.1039/d0cc04590j
_journal_volume                  56
_journal_year                    2020
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_audit_update_record
;
2020-01-01 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_reflns_av_unetI/netI     0.0513
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
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_refine_ls_abs_structure_details
;
 Flack x determined using 2632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
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_refine_ls_shift/su_max          0.003
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.0532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
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_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                6965
_reflns_number_total             8328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04590j2.cif
_cod_data_source_block           mo_YW_20191114_3_0m_a
_cod_depositor_comments
;
Adding full bibliography for 7126952--7126954.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4929(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C52 H54 N6 O6 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     923.13
_cod_database_code               7126953
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              74616
_shelx_hkl_checksum              51744