Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino-<i>N</i>'-[(1<i>E</i>)-1-(3-hy-droxyphen-yl)ethyl-idene]benzohydrazide.
Maheswari, Subramani Uma; Senthilkumar, Srinivasan; Selvanayagam, Sivashanmugam; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 389–392; doi:10.1107/S205698902500297X

data_2023465
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 4-amino-<i>N</i>'-[(1<i>E</i>)-1-(3-hy-droxyphen-yl)ethyl-idene]benzohydrazide.
;
_journal_coeditor_code           WM5754
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              389
_journal_page_last               392
_journal_paper_doi               10.1107/S205698902500297X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C15 H15 N3 O2'
_chemical_formula_moiety         'C15 H15 N3 O2'
_chemical_formula_sum            'C15 H15 N3 O2'
_chemical_formula_weight         269.30
_chemical_name_systematic
;
4-Amino-<i>N</i>'-[(1<i>E</i>)-1-(3-hydroxyphenyl)ethylidene]benzohydrazide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                76.685(2)
_cell_angle_beta                 65.3160(10)
_cell_angle_gamma                84.909(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3562(4)
_cell_length_b                   9.2666(4)
_cell_length_c                   9.9151(4)
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.68
_cell_volume                     678.83(5)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX-3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015b), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker D8 Quest XRD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13112
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0511P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                2620
_reflns_number_total             3420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5754.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023465.cif.'
_cod_database_code               2023465
_shelx_hkl_checksum              88909
_shelx_res_checksum              31099