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_4038474
_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            'C18 H17 Br N2 O3'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9380(18)
_cell_length_b                   14.128(3)
_cell_length_c                   14.308(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1739.5(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.438
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9441
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1305
_reflns_number_total             3203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00476_si_002.cif
_cod_data_source_block           X
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038474
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.797
_shelx_res_checksum              14165
_shelx_hkl_checksum              98587