Sequential Functionalization of meta-C-H and ipso-C-O Bonds of Phenols.
Xu, Jiancong; Chen, Jingjing; Gao, Feng; Xie, Shuguang; Xu, Xiaohua; Jin, Zhong; Yu, Jin-Quan; Journal of the American Chemical Society 141 (2019) 1903–1907; doi:10.1021/jacs.8b13403

data_4127937
_publ_section_title
;
 Sequential Functionalization of meta-C-H and ipso-C-O Bonds of Phenols.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1903
_journal_page_last               1907
_journal_paper_doi               10.1021/jacs.8b13403
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C19 H20 O4'
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_space_group_crystal_system      monoclinic
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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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_atom_sites_solution_hydrogens   geom
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_cell_measurement_reflns_used    3909
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_cell_measurement_theta_min      1.8296
_cell_volume                     1561.7(6)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn'
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_diffrn_reflns_av_R_equivalents  0.0504
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_theta_max         27.892
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_correction_type   multi-scan
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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-2014/8 (Sheldrick 2014'
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_refine_ls_number_parameters     212
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2813
_reflns_number_total             3735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13403_si_002.cif
_cod_data_source_block           R20180625B1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1561.8(5)
_cod_database_code               4127937
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              37577
_shelx_hkl_checksum              15710