Shedding Light on the Synthesis, Crystal Structure, Characterization, and Computational Study of Optoelectronic Properties and Bioactivity of Imine derivatives.
Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Muhammad, Shabbir; Munawar, Khurram Shahzad; Ali, Saqib; Ahmed, Gulzar; Al-Sehemi, Abdullah G; Alarfaji, Saleh S.; Ibraheem Khan, Muhammad Ehtisham; ACS omega 7 (2022) 5217–5230; doi:10.1021/acsomega.1c06325

data_4519352
_publ_section_title
;
 Shedding Light on the Synthesis, Crystal Structure, Characterization, and
 Computational Study of Optoelectronic Properties and Bioactivity of Imine
 derivatives.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              5217
_journal_page_last               5230
_journal_paper_doi               10.1021/acsomega.1c06325
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C15 H15 N O'
_chemical_formula_moiety         'C15 H15 N O'
_chemical_formula_sum            'C15 H15 N O'
_chemical_formula_weight         225.28
_chemical_name_systematic
;
(E)-4-(((2,4-dimethylphenyl)imino)methyl)phenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.631(2)
_cell_length_b                   13.873(3)
_cell_length_c                   8.6997(15)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.414
_cell_volume                     1283.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.750
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10600
_diffrn_reflns_theta_full        28.277
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.414
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.033
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                938
_reflns_number_total             1684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ao1c06325_si_002.cif
_cod_data_source_block           DM4H
_cod_database_code               4519352
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              75432
_shelx_hkl_checksum              69321