Phosphine-Free and Reusable Palladium Nanoparticles-Catalyzed Domino Strategy: Synthesis of Indanone Derivatives.
Saha, Rajib; Arunprasath, Dhanarajan; Sekar, Govindasamy; The Journal of organic chemistry 83 (2018) 4692–4702; doi:10.1021/acs.joc.8b00463

data_4034940
_publ_section_title
;
 Phosphine-Free and Reusable Palladium Nanoparticles-Catalyzed Domino
 Strategy: Synthesis of Indanone Derivatives.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4692
_journal_page_last               4702
_journal_paper_doi               10.1021/acs.joc.8b00463
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C22 H14 Br F O'
_chemical_formula_weight         393.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.5007(16)
_cell_angle_beta                 91.7686(18)
_cell_angle_gamma                99.8707(18)
_cell_formula_units_Z            6
_cell_length_a                   10.5874(4)
_cell_length_b                   15.9992(6)
_cell_length_c                   16.6716(6)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.28
_cell_volume                     2555.93(17)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0592
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33666
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.406
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       Block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5084
_reflns_number_total             8831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00463_si_002.cif
_cod_data_source_block           125
_cod_original_cell_volume        2555.92(17)
_cod_database_code               4034940
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              48301
_shelx_hkl_checksum              10326