Molecular modeling and synthesis of some new 2-imino-4-thiazolidinone derivatives with promising TNF-α inhibitory activity
Ali, Yakub; Alam, Mohammad Sarwar; Hamid, Hinna; Husain, Asif; Dhulap, Abhijeet; Hussain, Firasat; Bano, Sameena; Kharbanda, Chetna; New J. Chem. 40 (2016) 711–; doi:10.1039/C5NJ00078E

data_7055195
_publ_section_title
;
 Molecular modeling and synthesis of some new 2-imino-4-thiazolidinone
 derivatives with promising TNF-\a inhibitory activity
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              711
_journal_paper_doi               10.1039/C5NJ00078E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C28 H21 Cl N2 O4 S'
_chemical_formula_weight         516.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.779(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4889(14)
_cell_length_b                   17.3814(11)
_cell_length_c                   8.2889(6)
_cell_measurement_reflns_used    1616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.3810
_cell_measurement_theta_min      3.3170
_cell_volume                     2483.1(3)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2011)'
_computing_data_collection       'CrysAlis RED (Oxford, 2011)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w 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  0.1996
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30753
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.0949
_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^)+(0.0541P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                1906
_reflns_number_total             4528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00078e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
          Adding full bibliography for 7055195.cif.

2018-03-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56 H42 Cl2 N4 O8 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1033.96
_cod_database_code               7055195