(E)-Benzyl 2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate
Guo, Hui; Du, Wenli; Zhou, Haoyu; IUCrData 6 (2021) x210901–; doi:10.1107/S2414314621009019

data_1564549
_publ_section_title
;
 (E)-Benzyl
 2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate
;
_journal_coeditor_code           HB4387
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x210901
_journal_paper_doi               10.1107/S2414314621009019
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C19 H23 N3 O S2'
_chemical_formula_moiety         'C19 H23 N3 O S2'
_chemical_formula_sum            'C19 H23 N3 O S2'
_chemical_formula_weight         373.52
_chemical_name_systematic
;
(<i>E</i>)-Benzyl
2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate
;
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                101.78(3)
_cell_angle_beta                 107.81(3)
_cell_angle_gamma                93.57(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1794(18)
_cell_length_b                   9.4642(19)
_cell_length_c                   11.665(2)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    120
_cell_measurement_theta_max      4.295
_cell_measurement_theta_min      69.767
_cell_volume                     936.0(4)
_computing_cell_refinement
;
X-Area Recipe (Stoe, 2018)
;
_computing_data_collection
;
X-Area Pilatus3_SV (Stoe, 2018)
;
_computing_data_reduction
;
X-Area Integrate (Stoe, 2018)
X-Area LANA (Stoe, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Stoe X-Area CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8565
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.627
_diffrn_reflns_theta_min         1.886
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_correction_T_min  0.3420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Red32; Stoe, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                2508
_reflns_number_total             3419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4387sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        936.1(4)
_cod_database_code               1564549
_cod_database_fobs_code          1564549
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              21447
_shelx_res_checksum              45164