4-Benzyl-3-(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Dege, Necmi; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Cavit, Kazaz; Dinçer, Muharrem; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) o1883–o1885; doi:10.1107/S1600536804023682

data_2204306
_publ_section_title
;
 4-Benzyl-3-(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1883
_journal_page_last               o1885
_journal_paper_doi               10.1107/S1600536804023682
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H13 N3 O1 S1'
_chemical_formula_moiety         'C15 H13 N3 O1 S1'
_chemical_formula_structural     'C15 H13 N3 O1 S1'
_chemical_formula_sum            'C15 H13 N3 O S'
_chemical_formula_weight         283.34
_chemical_name_systematic
;
4-Benzyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5(4H)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.655(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7387(5)
_cell_length_b                   23.842(3)
_cell_length_c                   10.3045(9)
_cell_measurement_reflns_used    5446
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.71
_cell_volume                     1364.0(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7312
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0654P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                1737
_reflns_number_total             2673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6452.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H13 N3 O1 S1'
_cod_database_code               2204306
_cod_database_fobs_code          2204306