Synthesis, structural, biological and in silico studies of new 5-arylidene-4-thiazolidinone derivatives as possible anticancer, antimicrobial and antitubercular agents
Sunil Kumar, A.; Kudva, Jyothi; Bharath, B. R.; Ananda, K.; Sadashiva, Rajitha; Madan Kumar, S.; Revanasiddappa, B. C.; Kumar, Vasantha; Rekha, P. D.; Naral, Damodara; New Journal of Chemistry 43 (2019) 1597–; doi:10.1039/C8NJ03671C

data_7058016
_publ_section_title
;
 Synthesis, structural, biological and in silico studies of new
 5-arylidene-4-thiazolidinone derivatives as possible anticancer,
 antimicrobial and antitubercular agents
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1597
_journal_paper_doi               10.1039/C8NJ03671C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C22 H15 Cl2 N3 O3 S2, C1.5 H3 O0.5'
_chemical_formula_sum            'C23.5 H18 Cl2 N3 O3.5 S2'
_chemical_formula_weight         533.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.081(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2075(8)
_cell_length_b                   11.8305(5)
_cell_length_c                   26.3964(12)
_cell_volume                     4753.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32621
_diffrn_reflns_theta_full        26.3721
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.484
_exptl_crystal_density_diffrn    1.4907
_exptl_crystal_F_000             2197.2074
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.4444
_refine_diff_density_min         -0.4246
_refine_diff_density_rms         0.0637
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             9.4206
_refine_ls_goodness_of_fit_ref   1.0471
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0471
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+6.1708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                3922
_reflns_number_total             4863
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8nj03671c2.cif
_cod_data_source_block           2016-DECEMBER-14-JYPTHI-SK-27-2
_cod_depositor_comments          'Adding full bibliography for 7058016.cif.'
_cod_original_cell_volume        4753.7(4)
_cod_database_code               7058016
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C22(H1A), C21(H2), C19(H4), C18(H5), C16(H7), C9(H12), C8(H13),
 C12(H15), C11(H16), C2(H18), C3(H19), C5(H21), C6(H22)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'