X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Nizamuddin, Syed; Prasad, T. N. Mahadeva; Sreenatha, N. R.; Sharath, C. L.; Lakshminarayana, B. N.; Vishnumurthy, K. A.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004852

data_2023527
_publ_section_title
;
 X-ray structural insights and computational analysis of the compound
 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
;
_journal_coeditor_code           VU2012
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004852
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C15 H19 N5 O S'
_chemical_formula_moiety         'C15 H19 N5 O S'
_chemical_formula_sum            'C15 H19 N5 O S'
_chemical_formula_weight         317.41
_chemical_name_systematic
5-Ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione
_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   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 93.230(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7280(8)
_cell_length_b                   19.9593(15)
_cell_length_c                   8.0087(6)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.423
_cell_measurement_theta_min      2.332
_cell_volume                     1552.5(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_data_collection
;
<i>APEX</i> (Bruker, 2006)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_molecular_graphics
;
<i>PLATON</i>(Spek, 2020)
;
_computing_publication_material
;
<i>PLATON</i>(Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.812
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_min         2.332
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0910P)^2^+1.1496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                2528
_reflns_number_total             3824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vu2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023527
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.880
_shelx_hkl_checksum              76689
_shelx_res_checksum              51259