Crystal structure and DFT study of (<i>E</i>)-4-[({4-[(pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol
Faizi, Md. Serajul Haque; Dege, Necmi; Iskenderov, Turganbay S.; Acta Crystallographica Section E 74 (2018) 410–413; doi:10.1107/S2056989018003043

data_2242400
_publ_section_title
;
 Crystal structure and DFT study of
 (<i>E</i>)-4-[({4-[(pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              410
_journal_page_last               413
_journal_paper_doi               10.1107/S2056989018003043
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C19 H17 N3 O'
_chemical_formula_moiety         'C19 H17 N3 O'
_chemical_formula_sum            'C19 H17 N3 O'
_chemical_formula_weight         303.22
_chemical_name_systematic
;
(<i>E</i>)-4-[({4-[(Pyridin-2-ylmethylidene)amino]phenyl}amino)methyl]phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 118.408(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5652(7)
_cell_length_b                   7.9136(6)
_cell_length_c                   20.8153(13)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.23
_cell_measurement_theta_min      2.80
_cell_volume                     1530.77(19)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17211
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                1087
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5421sup1.cif
_cod_data_source_block           I
_cod_database_code               2242400
_cod_database_fobs_code          2242400
_shelx_hkl_checksum              72520
_shelx_res_checksum              70440