Catalytic and highly regenerable aminic organoselenium antioxidants with cytoprotective effects.
Kumar, Manish; Chhillar, Babli; Yadav, Manisha; Sagar, Poonam; Singhal, Nitin K.; Gates, Paul J.; Butcher, Ray J.; Singh, Vijay P.; Organic & biomolecular chemistry 19 (2021) 2015–2022; doi:10.1039/d0ob02368j

data_7157867
_publ_section_title
;
 Catalytic and highly regenerable aminic organoselenium antioxidants with
 cytoprotective effects.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2015
_journal_page_last               2022
_journal_paper_doi               10.1039/d0ob02368j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C15 H14 N2 O2 Se'
_chemical_formula_sum            'C15 H14 N2 O2 Se'
_chemical_formula_weight         333.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.367(4)
_cell_angle_beta                 90.571(4)
_cell_angle_gamma                109.919(5)
_cell_formula_units_Z            4
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_cell_length_c                   13.2917(7)
_cell_measurement_reflns_used    19629
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.6770
_cell_volume                     1346.68(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0760
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_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         1.818
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       chunk
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.31
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_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.589
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7914
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+34.1396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6632
_reflns_number_total             7914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob02368j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7157867.cif.'
_cod_database_code               7157867
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              16167