Catalyst-free C(sp<sup>3</sup>)-H functionalization of methyl azaarenes with heteroaromatic trifluoromethyl ketone hydrates: "all-water" synthesis of α-trifluoromethyl tertiary alcohols.
Wang, Wei; Qin, Zhaoliang; Zhang, Xinhui; Zhao, Wanxiang; Yang, Wen; Organic & biomolecular chemistry 21 (2023) 4304–4308; doi:10.1039/d3ob00566f

data_7159337
_publ_section_title
;
 Catalyst-free C(sp<sup>3</sup>)-H functionalization of methyl azaarenes
 with heteroaromatic trifluoromethyl ketone hydrates: "all-water"
 synthesis of &#x3b1;-trifluoromethyl tertiary alcohols.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4304
_journal_page_last               4308
_journal_paper_doi               10.1039/d3ob00566f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C19 H13 F3 N2 O S'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-03-04 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
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_cell_length_a                   8.929(3)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_number            18847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
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_diffrn_reflns_theta_max         28.583
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    0.235
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_exptl_crystal_F_000             384
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_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0932
_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^)+(0.0759P)^2^+2.2170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
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_reflns_number_gt                3548
_reflns_number_total             4194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00566f2.cif
_cod_data_source_block           ww_a
_cod_depositor_comments          'Adding full bibliography for 7159337.cif.'
_cod_original_cell_volume        837.7(4)
_cod_database_code               7159337
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              92591
_shelx_hkl_checksum              72502