Phenoxy pendant isatins as potent α-glucosidase inhibitors: reciprocal carbonyl⋯carbonyl interactions, antiparallel π⋯π stacking driven solid state self-assembly and biological evaluation
Mehreen, Saba; Zia, Mehwash; Khan, Ajmal; Hussain, Javid; Ullah, Saeed; Anwar, Muhammad U.; Al-Harrasi, Ahmed; Naseer, Muhammad Moazzam; RSC Advances 12 (2022) 20919–20928; doi:10.1039/D2RA03307K

data_7245211
_publ_section_title
;
 Phenoxy pendant isatins as potent \a-glucosidase inhibitors: reciprocal
 carbonyl&#x22EF;carbonyl interactions, antiparallel \p&#x22EF;\p stacking
 driven solid state self-assembly and biological evaluation
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              20919
_journal_page_last               20928
_journal_paper_doi               10.1039/D2RA03307K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C16 H11 Cl F N O3'
_chemical_formula_sum            'C16 H11 Cl F N O3'
_chemical_formula_weight         319.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.36(5)
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_cell_length_c                   12.233(16)
_cell_measurement_reflns_used    4619
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.556
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_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.600
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1822
_reflns_number_total             2928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra03307k2.cif
_cod_data_source_block           SM_8_0m_a_a
_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 
;
_cod_original_cell_volume        712.2(15)
_cod_database_code               7245211
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              71397