Isolation of a Se-Nitrososelenol: A New Class of Reactive Nitrogen Species Relevant to Protein Se-Nitrosation
Keiichi Shimada; Kei Goto; Takayuki Kawashima; Nozomi Takagi; Yoong-Kee Choe; Shigeru Nagase; Journal of the American Chemical Society 126 (2004) 13238–13239; doi:10.1021/ja0457009

data_4113044
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science,
The University of Tokyo
7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
;
_publ_contact_author_email       goto@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5800-6899
_publ_contact_author_name        'Dr Kei Goto'
_publ_contact_author_phone       +81-3-5800-6899
_publ_section_title
;
 Isolation of a Se-Nitrososelenol: A New Class of Reactive Nitrogen
 Species Relevant to Protein Se-Nitrosation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13238
_journal_page_last               13239
_journal_paper_doi               10.1021/ja0457009
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C66 H77 N O Se, C6 H6'
_chemical_formula_sum            'C72 H83 N O Se'
_chemical_formula_weight         1057.35
_chemical_name_common            BpqSeNO
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.865(16)
_cell_angle_beta                 87.95(2)
_cell_angle_gamma                69.166(13)
_cell_formula_units_Z            2
_cell_length_a                   14.157(7)
_cell_length_b                   15.140(7)
_cell_length_c                   16.707(8)
_cell_measurement_reflns_used    10707
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.06
_cell_volume                     3149(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'RIGAKU MercuryCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0778P)^2^+3.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                8681
_reflns_number_total             11065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0457009si20040727_114530.cif
_cod_data_source_block           compd2
_cod_database_code               4113044