Synthesis and molecular modeling studies of cholinesterase inhibitor dispiro[indoline-3,2′-pyrrolidine-3′,3′′-pyrrolidines]
Youssef, M. Adel; Panda, Siva S.; El-Shiekh, Riham A.; Shalaby, ElSayed M.; Aboshouk, Dalia R.; Fayad, Walid; Fawzy, Nehmedo G.; Girgis, Adel S.; RSC Advances 10 (2020) 21830–21838; doi:10.1039/D0RA03064C

data_7240675
_publ_section_title
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 Synthesis and molecular modeling studies of cholinesterase inhibitor
 dispiro[indoline-3,2&#x2032;-pyrrolidine-3&#x2032;,3&#x2032;&#x2032;-pyrrolidines]
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_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              21830
_journal_page_last               21838
_journal_paper_doi               10.1039/D0RA03064C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C28 H24 N3 O4'
_chemical_formula_sum            'C28 H24 N3 O4'
_chemical_formula_weight         466.52
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2020-03-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.00(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2910(5)
_cell_length_b                   16.2664(11)
_cell_length_c                   23.223(2)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2340.4(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5196
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             980
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4147
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.0000901
_refine_ls_shift/su_mean         0.0000267
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 -30.7 -484. -105. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0710
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0416
_reflns_limit_h_max              7
_reflns_limit_h_min              -8
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                1340
_reflns_number_total             5196
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            d0ra03064c2.cif
_cod_data_source_block           955
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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 7240675.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240675