An efficient, green synthesis of novel regioselective and stereoselective indan-1,3-diones grafted spirooxindolopyrrolizidines linked 1,2,3-triazoles via one-pot five-component using PEG-400
M, Rajeswari; Sindhu, Jayant; Singh, Harjinder; Khurana, Jitender; RSC Adv.  (2015) –; doi:10.1039/C5RA03505H

data_7220073
_publ_section_title
;
 An efficient, green synthesis of novel regioselective and stereoselective
 indan-1,3-diones grafted spirooxindolopyrrolizidines linked
 1,2,3-triazoles via one-pot five-component using PEG-400
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03505H
_journal_year                    2015
_chemical_formula_moiety         'C35 H25 Cl F N5 O3'
_chemical_formula_sum            'C35 H25 Cl F N5 O3'
_chemical_formula_weight         618.05
_chemical_name_systematic        'spirooxindole pyrrolidine'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-11 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.102(6)
_cell_length_b                   8.9545(11)
_cell_length_c                   23.517(4)
_cell_measurement_reflns_used    2770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0730
_cell_measurement_theta_min      3.1249
_cell_volume                     5848.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.0730
_diffrn_reflns_theta_min         3.1249
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560.0
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          12.780
_refine_ls_shift/su_mean         0.948
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                4235
_reflns_number_total             5153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra03505h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5848.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7220073