GPx-Like Activity of Selenides and Selenoxides: Experimental Evidence for the Involvement of Hydroxy Perhydroxy Selenane as the Active Species
Vanessa Nascimento; Eduardo E. Alberto; Daniel W. Tondo; Daniel Dambrowski; Michael R. Detty; Faruk Nome; Antonio L. Braga; Journal of the American Chemical Society 134 (2012) 138–141; doi:10.1021/ja209570y

data_4117249
_publ_section_title
;
 GPx-Like Activity of Selenides and Selenoxides: Experimental Evidence for
 the Involvement of Hydroxy Perhydroxy Selenane as the Active Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              138
_journal_page_last               141
_journal_paper_doi               10.1021/ja209570y
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C14 H14 O2 Se'
_chemical_formula_sum            'C14 H14 O2 Se'
_chemical_formula_weight         293.21
_chemical_name_common            (2-(benzylseleninyl)phenyl)methanol
_chemical_name_systematic
;
(2-(benzylseleninyl)phenyl)methanol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-10-25T12:52:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.76300(10)
_cell_length_b                   11.2526(2)
_cell_length_c                   22.7956(5)
_cell_measurement_reflns_used    5501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.54
_cell_volume                     1221.76(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2/BIS/COSMO'
_computing_data_reduction        'Bruker SAINT/SADABS'
_computing_molecular_graphics    'Crystal Impact Diamond 3'
_computing_publication_material  'Bruker APEX2/XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker XS'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12087
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_correction_T_min  0.4813
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP (Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.02
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                2926
_reflns_number_total             3057
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja209570y_si_002.cif
_cod_data_source_block           p212121
_cod_database_code               4117249