Crystal structure of (<i>E</i>)-5-(4-hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione
Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S.; Acta Crystallographica Section E 71 (2015) o982–o983; doi:10.1107/S2056989015021994

data_2241346
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-5-(4-hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione
;
_journal_coeditor_code           SU5236
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o982
_journal_page_last               o983
_journal_paper_doi               10.1107/S2056989015021994
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H16 N4 O S2'
_chemical_formula_moiety         'C17 H16 N4 O S2'
_chemical_formula_sum            'C17 H16 N4 O S2'
_chemical_formula_weight         356.46
_chemical_name_systematic
(<i>E</i>)-3-(4-Hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.407(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.739(5)
_cell_length_b                   28.161(16)
_cell_length_c                   7.945(4)
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.00
_cell_volume                     1703.0(17)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8210
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.301
_diffrn_reflns_theta_min         3.042
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8949
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0424P)^2^+0.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2200
_reflns_number_total             3017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5236sup1.cif
_cod_data_source_block           I
_cod_database_code               2241346
_cod_database_fobs_code          2241346
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              65676
_shelx_res_checksum              52815