Unusual biaryl torsional strain promotes reactivity in Cu-catalyzed Sommelet-Hauser rearrangement.
Pan, Chongqing; Guo, Wenjing; Gu, Zhenhua; Chemical science 9 (2018) 5850–5854; doi:10.1039/c8sc01657g

data_1549555
_publ_section_title
;
 Unusual biaryl torsional strain promotes reactivity in Cu-catalyzed
 Sommelet-Hauser rearrangement.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              5850
_journal_page_last               5854
_journal_paper_doi               10.1039/c8sc01657g
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration unk
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;
2018-04-11 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
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_computing_publication_material  SHELXL-97
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_diffrn_source                   'micro-focus sealed X-ray tube'
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CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'colorless crystal'
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 Refined as a perfect inversion twin.
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_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_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.2970P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1257
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_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3361
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01657g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;

2019-03-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549555--1549557.cif.
;
_cod_original_formula_sum        'C25.33 H29.33 F4 N1.33 O4 S1.33'
_cod_original_formula_units_Z    3
_cod_original_formula_weight     535.25
_cod_database_code               1549555
_shelx_estimated_absorpt_t_min   0.575
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