Pd-Catalysed direct C(sp<sup>2</sup>)-H fluorination of aromatic ketones: concise access to anacetrapib.
Wu, Qiuzi; Mao, Yang-Jie; Zhou, Kun; Wang, Shuang; Chen, Lei; Xu, Zhen-Yuan; Lou, Shao-Jie; Xu, Dan-Qian; Chemical communications (Cambridge, England) 57 (2021) 4544–4547; doi:10.1039/d1cc01047f

data_7128114
_publ_section_title
;
 Pd-Catalysed direct C(sp<sup>2</sup>)-H fluorination of aromatic ketones:
 concise access to anacetrapib.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4544
_journal_page_last               4547
_journal_paper_doi               10.1039/d1cc01047f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C15 H13 F O2'
_chemical_formula_weight         244.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_diffrn_ambient_temperature      190(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6041
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512
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_refine_ls_extinction_coef       0.088(16)
_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
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0688P)^2^+0.1439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1007
_reflns_number_total             1348
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           d8v18818
_cod_depositor_comments
'Adding full bibliography for 7128113--7128114.cif.'
_cod_database_code               7128114
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_shelx_estimated_absorpt_t_max   0.988
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_shelx_res_checksum              74798