Spectrophotometric and computational insights into the 2-ethylimidazole–3,5-dinitrobenzoic acid complex: BSA interaction and antimicrobial activity
Naaz, Farha; Khan, Ishaat M.; Shakya, Sonam; Islam, Maidul; Alam, Nisat; Alarifi, Abdullah; Li, Xiang; New Journal of Chemistry 49 (2025) 5402–5419; doi:10.1039/D5NJ00346F

data_7063680
_publ_section_title
;
 Spectrophotometric and computational insights into the
 2-ethylimidazole--3,5-dinitrobenzoic acid complex: BSA interaction and
 antimicrobial activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5402
_journal_page_last               5419
_journal_paper_doi               10.1039/D5NJ00346F
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C7 H3 N2 O6, C5 H9 N2'
_chemical_formula_sum            'C12 H12 N4 O6'
_chemical_formula_weight         308.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.200(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6216(3)
_cell_length_b                   8.5476(3)
_cell_length_c                   10.8555(3)
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      1.97
_cell_volume                     696.02(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9242
_diffrn_measured_fraction_theta_max 0.9242
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12034
_diffrn_reflns_theta_full        27.4207
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.531993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4707
_exptl_crystal_description       block
_exptl_crystal_F_000             320.2037
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.1795
_refine_diff_density_min         -0.1677
_refine_diff_density_rms         0.0344
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   7.08(18)
_refine_ls_d_res_high            0.7717
_refine_ls_d_res_low             10.6839
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0862
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.0134
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.0436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.891
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                2361
_reflns_number_total             2937
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj00346f2.cif
_cod_data_source_block           A
_cod_depositor_comments          'Adding full bibliography for 7063680.cif.'
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               7063680
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C6(H6), N3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'