Synthesis of Active Hexafluoroisopropyl Benzoates via Multicomponent Reaction.
Liu, Yi; Wu, Ziqiao; Wang, Yankai; Zhang, Yuheng; Shao, Jie; Lu, Tao; Li, Wenhai; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c00476

data_4038473
_publ_section_title
;
 Synthesis of Active Hexafluoroisopropyl Benzoates via Multicomponent
 Reaction.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00476
_journal_year                    2020
_chemical_formula_sum            'C21 H19 Br F6 N2 O4'
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_space_group_crystal_system      tetragonal
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_cell_length_c                   13.041(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     9594(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         25.259
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             4480
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2517
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_refine_ls_R_factor_all          0.1161
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1474
_reflns_number_total             2517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00476_si_001.cif
_cod_data_source_block           Q
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4038473
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              31609
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