Synthesis, characterization, and inhibition effects of a novel eugenol derivative bearing pyrrole functionalities on the corrosion of mild steel in a HCl acid solution.
Rebbah, Bahija; El Haib, Abderrahim; Lahmady, Sara; Forsal, Issam; Gouygou, Maryse; Mallet-Ladeira, Sonia; Medaghri-Alaoui, Abdelouahid; Rakib, El Mostapha; Hannioui, Abdellah; RSC advances 14 (2024) 14152–14160; doi:10.1039/d4ra01337a

data_7248561
_publ_section_title
;
 Synthesis, characterization, and inhibition effects of a novel eugenol
 derivative bearing pyrrole functionalities on the corrosion of mild steel
 in a HCl acid solution.
;
_journal_issue                   20
_journal_name_full               'RSC advances'
_journal_page_first              14152
_journal_page_last               14160
_journal_paper_doi               10.1039/d4ra01337a
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C18 H23 N2 O3'
_chemical_formula_sum            'C18 H23 N2 O3'
_chemical_formula_weight         315.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                73.401(2)
_cell_angle_beta                 64.496(3)
_cell_angle_gamma                69.395(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2975(3)
_cell_length_b                   10.1675(3)
_cell_length_c                   10.6317(2)
_cell_measurement_reflns_used    18351
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5710
_cell_measurement_theta_min      4.6570
_cell_volume                     838.30(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80
_diffrn_reflns_theta_min         4.667
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0117(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0
_reflns_number_gt                3361
_reflns_number_total             3564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01337a2.cif
_cod_data_source_block           20231003-Maryse
_cod_database_code               7248561
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              44815