Crystal structure and Hirshfeld surface analysis of (E)-2-cyano-N′-(3,4,5-trimethoxybenzylidene)acetohydrazide
Maheswari, Subramani Uma; Senthilkumar, Srinivasan; Selvanayagam, Sivashanmugam; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025003913

data_2023495
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (E)-2-cyano-N&#x2032;-(3,4,5-trimethoxybenzylidene)acetohydrazide
;
_journal_coeditor_code           TX2097
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003913
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C13 H15 N3 O4'
_chemical_formula_moiety         'C13 H15 N3 O4'
_chemical_formula_sum            'C13 H15 N3 O4'
_chemical_formula_weight         277.28
_chemical_name_systematic
;
(<i>E</i>)-2-Cyano-<i>N</i>'-(3,4,5-trimethoxybenzylidene)acetohydrazide
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 99.936(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9944(8)
_cell_length_b                   11.0371(7)
_cell_length_c                   9.0560(5)
_cell_measurement_reflns_used    4885
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.36
_cell_volume                     1377.79(14)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2017)
;
_computing_data_collection
;
APEX3 v2017.3-0 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'i-mu-s microfocus source'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0585P)^2^+0.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                1540
_reflns_number_total             2823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023495
_shelx_hkl_checksum              72673
_shelx_res_checksum              73657