Iron(II)-catalyzed enantioselective meso-epoxide-opening with anilines
Baptiste Plancq; Thierry Ollevier; Chem.Commun. 48 (2012) 3806–; doi:10.1039/c2cc18032d

data_7107542
_publ_section_title
;
 Iron(II)-catalyzed enantioselective meso-epoxide-opening with anilines
;
_journal_name_full               Chem.Commun.
_journal_page_first              3806
_journal_paper_doi               10.1039/c2cc18032d
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C24 H36 Fe N4 O3, 2(Cl O4)'
_chemical_formula_sum            'C24 H36 Cl2 Fe N4 O11'
_chemical_formula_weight         683.32
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.1665(5)
_cell_length_b                   11.1665
_cell_length_c                   22.5811(10)
_cell_measurement_reflns_used    10191
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      4.97
_cell_volume                     2438.43(15)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53659
_diffrn_reflns_theta_full        70.61
_diffrn_reflns_theta_max         70.61
_diffrn_reflns_theta_min         4.57
_exptl_absorpt_coefficient_mu    5.745
_exptl_absorpt_correction_T_max  0.7084
_exptl_absorpt_correction_T_min  0.3684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), 1311 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0559
_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
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.2417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2813
_reflns_number_total             3129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc18032d.txt
_cod_data_source_block           olev34
_cod_original_cell_volume        2438.4(2)
_cod_original_sg_symbol_Hall     'P 31 2'
_cod_original_sg_symbol_H-M      P3121
_cod_database_code               7107542