“On-water” synthesis of thioxoimidazolidinone-isatin/ninhydrin conjugates, followed by temperature-induced dehydration by a ZnMnO3@Ni(OH)2 nano-catalyst
Rana, Soumitra; Basu, Soumyadip; Bera, Aswini; Saha, Pinaki; Ghosh, Prasanta; Khatua, Bhanu Bhusan; Mukhopadhyay, Chhanda; Green Chemistry 26 (2024) 2750–2762; doi:10.1039/D3GC03730D

data_7248010
_publ_section_title
;
 &#x201C;On-water&#x201D; synthesis of
 thioxoimidazolidinone-isatin/ninhydrin conjugates, followed by
 temperature-induced dehydration by a ZnMnO3@Ni(OH)2 nano-catalyst
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              2750
_journal_page_last               2762
_journal_paper_doi               10.1039/D3GC03730D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C15 H17 N3 O3 S'
_chemical_formula_weight         319.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3627(7)
_cell_length_b                   10.8980(8)
_cell_length_c                   14.0931(10)
_cell_measurement_temperature    273(2)
_cell_volume                     1568.86(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.983
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    0.760
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             760
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.9566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2568
_reflns_number_total             3073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3gc03730d2.cif
_cod_data_source_block           FINAL_MP2_a
_cod_depositor_comments
;

2025-03-29
Z value fixed to a value more according to usual
chemical conventions.
The absurd formula has been replaced by that defined by the
atoms present in the file
                 miguel
;
_cod_original_formula_sum            'C20 H20 N20 O20 S20'
_cod_original_formula_weight         1501.76
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248010
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51129
_shelx_hkl_checksum              77300