Design and synthesis of spirooxindole–pyrrolidines embedded with indole and pyridine heterocycles by multicomponent reaction: anticancer and in silico studies
Mayakrishnan, Sivakalai; Kathirvelan, Devarajan; Arun, Yuvaraj; Saranraj, Krishnan; Balachandran, Chandrasekaran; Aoki, Shin; Yuvaraj, Pannerselvam; Maheswarai, Narayanan Uma; New Journal of Chemistry 46 (2022) 10089–10106; doi:10.1039/D1NJ05839H

data_7061476
_publ_section_title
;
 Design and synthesis of spirooxindole--pyrrolidines embedded with indole
 and pyridine heterocycles by multicomponent reaction: anticancer and in
 silico studies
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10089
_journal_page_last               10106
_journal_paper_doi               10.1039/D1NJ05839H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C28 H21 N5 O2 S, C2 H6 O S'
_chemical_formula_sum            'C30 H27 N5 O3 S2'
_chemical_formula_weight         569.68
_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
;
2022-04-23 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6743(8)
_cell_length_b                   10.9532(6)
_cell_length_c                   17.2489(8)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.202
_cell_measurement_theta_min      2.224
_cell_volume                     2862.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43567
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
  SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
  wR2(int) was 0.0717 before and 0.0502 after correction. 
  The Ratio of minimum to maximum transmission is 0.9244. 
  The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0570P)^2^+1.6338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3804
_reflns_number_total             5324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05839h2.cif
_cod_data_source_block           3PCC115
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'mulTi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061475--7061476.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061476
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              17248