Mn-catalyzed hydroxyalkylation of α-trifluoromethylstyrenes with cyclopropanols: facile synthesis of δ-trifluoromethyl-δ-hydroxyketones
Deng, Zhi-Xin; Liu, Zhi-Gang; Han, Ji-Yao; Zhou, Tong-Yao; Cheng, Dang; Xiao, Xiao; Chen, Fen-Er; Green Chemistry 28 (2026) 5447–5456; doi:10.1039/D5GC06095H

data_7251582
_publ_section_title
;
 Mn-catalyzed hydroxyalkylation of \a-trifluoromethylstyrenes with
 cyclopropanols: facile synthesis of \d-trifluoromethyl-\d-hydroxyketones
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              5447
_journal_page_last               5456
_journal_paper_doi               10.1039/D5GC06095H
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C18 H17 F3 O2'
_chemical_formula_weight         322.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-08-28 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   22.438(5)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.88
_cell_volume                     1609.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8934
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.018
_diffrn_reflns_theta_min         3.881
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.200
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_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1004
_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^)+(0.1830P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.3013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1878
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc06095h2.cif
_cod_data_source_block           ga_250123a_a
_cod_depositor_comments          'Adding full bibliography for 7251582.cif.'
_cod_original_cell_volume        1609.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251582
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              6276