Synthesis, characterization, and radioprotective activity of α, β-unsaturated aryl sulfones analogs and their Tempol conjugates
Zhou, Nan; Feng, Tian; Shen, Xin; Cui, Jiahui; Wu, Rangxin; Wang, Libin; Wang, Siwang; Zhang, Shengyong; Chen, Hui; Med. Chem. Commun.  (2017) –; doi:10.1039/C7MD00017K

data_7119776
_publ_section_title
;
 Synthesis, characterization, and radioprotective activity of \a,
 \b-unsaturated aryl sulfones analogs and their Tempol conjugates
;
_journal_name_full               'Med. Chem. Commun.'
_journal_paper_doi               10.1039/C7MD00017K
_journal_year                    2017
_chemical_formula_sum            'C32 H45 N O5 S'
_chemical_formula_weight         555.75
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.004(4)
_cell_angle_beta                 93.026(4)
_cell_angle_gamma                92.510(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9676(16)
_cell_length_b                   16.491(4)
_cell_length_c                   16.558(5)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.7140
_cell_measurement_theta_min      2.4829
_cell_volume                     1613.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  bruker-CCD
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13089
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                3487
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7md00017k2.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119776