Synthesis, crystal structures and anti-inflammatory activity of four 3,5-bis(arylidene)-<i>N</i>-benzenesulfonyl-4-piperidone derivatives
Li, Ning; Bai, Xianyong; Zhang, Lianshuang; Hou, Yun; Acta Crystallographica Section C 74 (2018) 1171–1179; doi:10.1107/S2053229618013232

data_2021244
_publ_section_title
;
 Synthesis, crystal structures and anti-inflammatory activity of four
 3,5-bis(arylidene)-<i>N</i>-benzenesulfonyl-4-piperidone derivatives
;
_journal_coeditor_code           SK3698
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1171
_journal_page_last               1179
_journal_paper_doi               10.1107/S2053229618013232
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C27 H18 F6 N2 O5 S'
_chemical_formula_moiety         'C27 H18 F6 N2 O5 S'
_chemical_formula_sum            'C27 H18 F6 N2 O5 S'
_chemical_formula_weight         596.49
_chemical_name_systematic
(3<i>E</i>,5<i>E</i>)-1-(4-Nitrobenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.825(5)
_cell_angle_beta                 96.884(5)
_cell_angle_gamma                98.971(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4346(7)
_cell_length_b                   11.6714(11)
_cell_length_c                   14.6479(15)
_cell_measurement_reflns_used    5944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.29
_cell_volume                     1245.7(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23092
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0531P)^2^+1.0046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3350
_reflns_number_total             4848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3698sup1.cif
_cod_data_source_block           6
_cod_database_code               2021244
_cod_database_fobs_code          2021244
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              35730
_shelx_res_checksum              68982