Chemoselective Hydrogen Peroxide Oxidation of Allylic and Benzylic Alcohols under Mild Reaction Conditions Catalyzed by Simple Iron-picolinate Complexes
Tanaka, Shinji; Kon, Yoshihiro; Nakashima, Takuya; Sato, Kazuhiko; RSC Advances  (2014) –; doi:10.1039/C4RA05819D

data_7217720
_publ_section_title
;
 Chemoselective Hydrogen Peroxide Oxidation of Allylic and Benzylic
 Alcohols under Mild Reaction Conditions Catalyzed by Simple
 Iron-picolinate Complexes
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA05819D
_journal_year                    2014
_chemical_formula_moiety         'C21 H18 Fe N3 O6'
_chemical_formula_sum            'C21 H18 Fe N3 O6'
_chemical_formula_weight         464.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.7590(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.2431(16)
_cell_length_b                   8.2932(4)
_cell_length_c                   15.2316(8)
_cell_measurement_reflns_used    7856
_cell_measurement_temperature    153
_cell_measurement_theta_max      14.18
_cell_measurement_theta_min      1.27
_cell_volume                     3942.0(3)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7738
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^+4.7979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2678
_reflns_number_total             2820
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ra05819d2.cif
_cod_data_source_block           snd3_abs
_cod_original_cell_volume        3942.0(4)
_cod_database_code               7217720