Photoactivated Racemization Catalyst for Dynamic Kinetic Resolution of Secondary Alcohols
Youngshil Do; In-Chul Hwang; Mahn-Joo Kim; Jaiwook Park; Journal of Organic Chemistry 75 (2010) 5740–5742; doi:10.1021/jo1009036

data_4025595
_publ_section_title
;
 Photoactivated Racemization Catalyst for Dynamic Kinetic Resolution of
 Secondary Alcohols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5740
_journal_page_last               5742
_journal_paper_doi               10.1021/jo1009036
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C48 H48 N2 O4 Ru2'
_chemical_formula_weight         919.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.078(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4690(13)
_cell_length_b                   20.250(3)
_cell_length_c                   12.0908(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2070.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11992
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.776
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.7126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3522
_reflns_number_total             4219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1009036_si_001.cif
_cod_data_source_block           sad
_cod_database_code               4025595