Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[4-(2-methyl-prop-yl)phen-yl]-<i>N</i>'-[(1<i>Z</i>)-1-(thio-phen-2-yl)ethyl-idene]propane-hydrazide.
Jayadevan, Sarayu; Sujith, K. V.; Biju, A. R.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 417–419; doi:10.1107/S2056989025003329

data_2023479
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 2-[4-(2-methyl-prop-yl)phen-yl]-<i>N</i>'-[(1<i>Z</i>)-1-(thio-phen-2-yl)ethyl-idene]propane-hydrazide.
;
_journal_coeditor_code           DX2065
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              417
_journal_page_last               419
_journal_paper_doi               10.1107/S2056989025003329
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C19 H24 N2 O S'
_chemical_formula_moiety         'C19 H24 N2 O S'
_chemical_formula_sum            'C19 H24 N2 O S'
_chemical_formula_weight         328.46
_chemical_name_systematic
2-[4-(2-Methylpropyl)phenyl]-<i>N</i>'-[(1<i>Z</i>)-1-(thiophen-2-yl)ethylidene]propanehydrazide
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.2380(10)
_cell_angle_beta                 89.2010(10)
_cell_angle_gamma                71.1220(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9057(3)
_cell_length_b                   10.1929(3)
_cell_length_c                   12.2794(3)
_cell_measurement_reflns_used    27745
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.72
_cell_volume                     929.45(5)
_computing_data_collection
;
APEX2 (Bruker 2012
;
_computing_data_reduction
;
SAINT (Bruker 2012)
;
_computing_molecular_graphics
;
Ortep-3 for Windows and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL(Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27745
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS, Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                4098
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dx2065.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023479.cif.'
_cod_database_code               2023479