An expedient synthesis of new imino-thiazolidinone grafted dispiro-pyrrolidine-oxindole/indeno hybrids via a multicomponent [3+2] cycloaddition reaction in a deep eutectic solvent
Singh, Ruby; Saini, Munna Ram; Bhardwaj, Diksha; Singh, Aakash; New Journal of Chemistry 44 (2020) 7923–7931; doi:10.1039/D0NJ00801J

data_7059568
_publ_section_title
;
 An expedient synthesis of new imino-thiazolidinone grafted
 dispiro-pyrrolidine-oxindole/indeno hybrids via a multicomponent [3+2]
 cycloaddition reaction in a deep eutectic solvent
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7923
_journal_page_last               7931
_journal_paper_doi               10.1039/D0NJ00801J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 N4 O4 S'
_chemical_formula_sum            'C30 H28 N4 O4 S'
_chemical_formula_weight         540.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2020-02-13 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                113.018(3)
_cell_angle_beta                 103.338(4)
_cell_angle_gamma                97.930(4)
_cell_formula_units_Z            4
_cell_length_a                   13.2006(11)
_cell_length_b                   14.2388(11)
_cell_length_c                   17.0243(12)
_cell_measurement_reflns_used    8618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.783
_cell_measurement_theta_min      4.541
_cell_volume                     2771.1(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23290
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.219
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+0.9361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                8274
_reflns_number_total             12528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj00801j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;

 Adding full bibliography for 7059568.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H57 N8 O8 S2'
_cod_original_formula_weight         1082.26
_cod_original_formula_moiety         'C30 H28 N4 O4 S, C30 H29 N4 O4 S'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059568