Crystal structure and Hirshfeld surface analysis of 3-[(1<i>E</i>)-(4-{4-[(<i>E</i>)-(3-hydroxybenzylidene)amino]phenoxy}phenylimino)methyl]phenol
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hawaiz, Farouq E.; Elgarhy, Sahar M. I.; Al-Taifi, Elham A.; Acta Crystallographica Section E 77 (2021) 266–269; doi:10.1107/S205698902100181X

data_2243755
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-[(1<i>E</i>)-(4-{4-[(<i>E</i>)-(3-hydroxybenzylidene)amino]phenoxy}phenylimino)methyl]phenol
;
_journal_coeditor_code           YK2146
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              266
_journal_page_last               269
_journal_paper_doi               10.1107/S205698902100181X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C26 H20 N2 O3'
_chemical_formula_moiety         'C26 H20 N2 O3'
_chemical_formula_sum            'C26 H20 N2 O3'
_chemical_formula_weight         408.44
_chemical_name_systematic
3-[(1<i>E</i>)-(4-{4-[(<i>E</i>)-(3-Hydroxybenzylidene)amino]phenoxy}phenylimino)methyl]phenol
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 121.7640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8396(6)
_cell_length_b                   5.11740(10)
_cell_length_c                   17.2574(4)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      69.8152
_cell_measurement_theta_min      3.8742
_cell_volume                     2015.27(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i>  (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15449
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         69.809
_diffrn_reflns_theta_min         3.874
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.159
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL</i> 2016/6 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0430P)^2^+1.3008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                1767
_reflns_number_total             1880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2146sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243755
_cod_database_fobs_code          2243755
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              3373
_shelx_res_checksum              79600