Catalytic system-controlled divergent reactions of pyrazolidinones with 3-alkynyl-3-hydroxyisoindolinones to construct diversified nitrogen-containing heterocyclic scaffolds
Zhang, Zhenwei; Zhang, Xiaoxue; Wang, Hao; Xie, Geyao; Zhou, Yu; RSC Advances 15 (2025) 21872–21878; doi:10.1039/D5RA01992C

data_7250596
_publ_section_title
;
 Catalytic system-controlled divergent reactions of pyrazolidinones with
 3-alkynyl-3-hydroxyisoindolinones to construct diversified
 nitrogen-containing heterocyclic scaffolds
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              21872
_journal_page_last               21878
_journal_paper_doi               10.1039/D5RA01992C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C27 H25 N3 O3'
_chemical_formula_weight         439.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   22.4268(14)
_cell_measurement_reflns_used    237
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      62.97
_cell_measurement_theta_min      22.88
_cell_volume                     4307.8(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
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_diffrn_reflns_theta_max         63.786
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_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.110
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_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.255
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0452P)^2^+5.5706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2387
_reflns_number_total             3488
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2025469
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_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              45497