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_1572877
_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_formula_moiety         'C16 H15 N O5'
_chemical_formula_sum            'C16 H15 N O5'
_chemical_formula_weight         301.298
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_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                 114.8
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            8
_cell_length_a                   28.3000(1)
_cell_length_b                   4.9000(1)
_cell_length_c                   20.400(1)
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    81.15
_cell_measurement_theta_max      0.91
_cell_measurement_theta_min      0.07
_cell_volume                     2567.98(14)
_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 0.7986
_diffrn_measured_fraction_theta_max 0.7875
_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  0.1438
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_Laue_measured_fraction_full 0.7986
_diffrn_reflns_Laue_measured_fraction_max 0.7875
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5858
_diffrn_reflns_point_group_measured_fraction_full 0.7986
_diffrn_reflns_point_group_measured_fraction_max 0.7875
_diffrn_reflns_theta_full        0.8622
_diffrn_reflns_theta_max         0.91
_diffrn_reflns_theta_min         0.07
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       Plate
_exptl_crystal_F_000             470.296
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.0600
_refine_ls_d_res_high            0.7931
_refine_ls_d_res_low             9.6804
_refine_ls_extinction_coef       1703(542)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.2593
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2593
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1419
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3498
_refine_ls_wR_factor_ref         0.4060
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                1102
_reflns_number_total             2123
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            SSA15_final_file001.cif
_cod_data_source_block           SSA15_5
_cod_depositor_comments
;loop _audit_support was added

 The loop audit_support has been corrected
;
_cod_database_code               1572877
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C2)
Uanis(O2) = Uanis(O3)
Uanis(O3) = Uanis(O2)
Uanis(C2) = Uanis(C3)
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C6(H6), C3(H3), C10(H10), C14(H14), C12(H12)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'