Chemoselective Trifluoroethylation Reactions of Quinazolinones and Identification of Photostability.
Maiti, Saikat; Kim, Jaeshin; Park, Jae-Heon; Nam, Dongsik; Lee, Jae Bin; Kim, Ye-Jin; Kee, Jung-Min; Seo, Jeong Kon; Myung, Kyungjae; Rohde, Jan-Uwe; Choe, Wonyoung; Kwon, Oh-Hoon; Hong, Sung You; The Journal of organic chemistry 84 (2019) 6737–6751; doi:10.1021/acs.joc.9b00470

data_4034615
_publ_section_title
;
 Chemoselective Trifluoroethylation Reactions of Quinazolinones and
 Identification of Photostability.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6737
_journal_page_last               6751
_journal_paper_doi               10.1021/acs.joc.9b00470
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C65 H50 Br4 N8 O9 Pd4'
_chemical_formula_weight         1832.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 124.115(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.797(3)
_cell_length_b                   12.3377(13)
_cell_length_c                   22.253(2)
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.41
_cell_volume                     6318.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       Block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+17.0451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7027
_reflns_number_total             7868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00470_si_004.cif
_cod_data_source_block           C2_c_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6318.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4034615
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.755
_shelx_res_checksum              12199
_shelx_hkl_checksum              81810