Spirodiazaselenuranes: synthesis, structure and antioxidant activity.
Lamani, Devappa S.; Bhowmick, Debasish; Mugesh, Govindasamy; Organic & biomolecular chemistry 10 (2012) 7933–7943; doi:10.1039/c2ob26156a

data_7152653
_publ_section_title
;
 Spirodiazaselenuranes: synthesis, structure and antioxidant activity.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7933
_journal_page_last               7943
_journal_paper_doi               10.1039/c2ob26156a
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C28 H24 N2 O4 Se'
_chemical_formula_sum            'C28 H N2 O4 Se'
_chemical_formula_weight         532.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           monoclinic
_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                82.512(2)
_cell_angle_beta                 78.896(2)
_cell_angle_gamma                79.956(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1344(3)
_cell_length_b                   10.3521(3)
_cell_length_c                   12.1801(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1228.50(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25054
_diffrn_reflns_theta_full        30.97
_diffrn_reflns_theta_max         30.97
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1079.8
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         13330
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          4.433
_refine_ls_shift/su_mean         0.394
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.3255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                9202
_reflns_number_total             13330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26156a.txt
_cod_data_source_block           c20
_cod_original_cell_volume        1228.50(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7152653