Characterization and Investigation of Novel Benzodioxol Derivatives as Antidiabetic Agents: An In Vitro and In Vivo Study in an Animal Model
Hawash, Mohammed; Al-Smadi, Derar; Kumar, Anil; Olech, Barbara; Dominiak, Paulina Maria; Jaradat, Nidal; Antari, Sarah; Mohammed, Sarah; Nasasrh, Alaa; Abualhasan, Murad; Musa, Ahmed; Suboh, Shorooq; Çapan, İrfan; Qneibi, Mohammad; Natsheh, Hiba; Biomolecules 13 (2023) 1486–; doi:10.3390/biom13101486

data_1572876
_publ_section_title
;
 Characterization and Investigation of Novel Benzodioxol Derivatives as
 Antidiabetic Agents: An In Vitro and In Vivo Study in an Animal Model
;
_journal_issue                   10
_journal_name_full               Biomolecules
_journal_page_first              1486
_journal_paper_doi               10.3390/biom13101486
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H10 F3 N O3'
_chemical_formula_sum            'C15 H10 F3 N O3'
_chemical_formula_weight         309.243
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-09
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   7.1000(1)
_cell_length_b                   6.8000(1)
_cell_length_c                   24.300(1)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    81.15
_cell_measurement_theta_max      1.03
_cell_measurement_theta_min      0.12
_cell_volume                     1172.56(5)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      81.15
_diffrn_measured_fraction_theta_full 0.7433
_diffrn_measured_fraction_theta_max 0.7453
_diffrn_measurement_device_type
'ThermoFisher 200kV Glacios TEM with CetaD CMOS'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1689
_diffrn_reflns_Laue_measured_fraction_full 0.7433
_diffrn_reflns_Laue_measured_fraction_max 0.7453
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4279
_diffrn_reflns_point_group_measured_fraction_full 0.7324
_diffrn_reflns_point_group_measured_fraction_max 0.7291
_diffrn_reflns_theta_full        0.8622
_diffrn_reflns_theta_max         1.03
_diffrn_reflns_theta_min         0.12
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       Plate
_exptl_crystal_F_000             222.136
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.0400
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   1(23)
_refine_ls_d_res_high            0.6968
_refine_ls_d_res_low             6.0717
_refine_ls_extinction_coef       3209(789)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.9891
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.713
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                1702
_reflns_number_total             2619
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            SSA11_final_file001.cif
_cod_data_source_block           SSA11_2
_cod_depositor_comments
;loop _audit_support was added

 The loop audit_support has been corrected
;
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               1572876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C10)
Uanis(C5) = Uanis(C8)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), N1(H1), C10(H10), C13(H13), C3(H3), C12(H12), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'