4-Amino-5-(2-hydroxyphenyl)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione
Dinçer, Muharrem; Özdemir, Namık; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Acta Crystallographica Section E 61 (2005) o3214–o3216; doi:10.1107/S1600536805027972

data_2207075
_publ_section_title
;
 4-Amino-5-(2-hydroxyphenyl)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione
;
_journal_coeditor_code           TK6257
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3214
_journal_page_last               o3216
_journal_paper_doi               10.1107/S1600536805027972
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H8 N4 O S'
_chemical_formula_moiety         'C8 H8 N4 O S'
_chemical_formula_sum            'C8 H8 N4 O S'
_chemical_formula_weight         208.24
_chemical_name_systematic
;
4-Amino-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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
_cell_angle_beta                 114.393(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0231(19)
_cell_length_b                   5.7685(8)
_cell_length_c                   14.434(2)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.6
_cell_volume                     911.7(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)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5061
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.038
_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^)+(0.0684P)^2^+0.0697P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                1620
_reflns_number_total             1979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2207075
_cod_database_fobs_code          2207075