Construction of planar chiral ferrocene diketone derivatives <i>via</i> a cascade Pd-catalyzed asymmetric C-H arylation/α-arylation reaction.
Liu, Junpeng; Gao, Congyu; Hu, Jianfeng; Zhang, Wen-Xiong; Yang, Yong; Zhang, Hao; Organic & biomolecular chemistry 23 (2025) 10729–10736; doi:10.1039/d5ob01301a

data_7160845
_publ_section_title
;
 Construction of planar chiral ferrocene diketone derivatives <i>via</i> a
 cascade Pd-catalyzed asymmetric C-H arylation/&#x3b1;-arylation reaction.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10729
_journal_page_last               10736
_journal_paper_doi               10.1039/d5ob01301a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_sum            'C27 H21 Fe N O3'
_chemical_formula_weight         463.30
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.664(5)
_cell_angle_gamma                90
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_cell_length_b                   13.9649(12)
_cell_length_c                   11.1832(8)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.38
_cell_volume                     2150.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.582
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    0.731
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0647P)^2^+0.3297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3352
_reflns_number_total             5419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01301a2.cif
_cod_data_source_block           gcy2024032601
_cod_depositor_comments          'Adding full bibliography for 7160845.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160845
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84157