Cross-conjugated vinylogous annulation of π-CF<sub>3</sub>-allyl Pd-complexes with 4-methyl-3-trifluoroacetyl-quinolones.
Priyanka, Chiliveru; Madhu, Desagoni; Gangadhar, Palivela Siva; Giribabu, Lingamallu; Punna, Nagender; Chemical communications (Cambridge, England) 60 (2024) 12233–12236; doi:10.1039/d4cc03953j

data_7133766
_publ_section_title
;
 Cross-conjugated vinylogous annulation of &#x3c0;-CF<sub>3</sub>-allyl
 Pd-complexes with 4-methyl-3-trifluoroacetyl-quinolones.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12233
_journal_page_last               12236
_journal_paper_doi               10.1039/d4cc03953j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C23 H17 F6 N O2'
_chemical_formula_sum            'C23 H17 F6 N O2'
_chemical_formula_weight         453.38
_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-2019/3
_audit_update_record
;
2024-06-05 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.968(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4138(11)
_cell_length_b                   11.2940(11)
_cell_length_c                   15.5406(13)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.199
_cell_measurement_theta_min      2.379
_cell_volume                     1984.0(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0091(11)
_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   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0523P)^2^+0.8584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2823
_reflns_number_total             4904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03953j2.cif
_cod_data_source_block           KA1169_0m
_cod_depositor_comments          'Adding full bibliography for 7133766.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133766
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              57712
_shelx_hkl_checksum              29667