4-Amino-3-(4-hydroxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Sarojini, B. K.; Manjula, P. S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o48–o49; doi:10.1107/S1600536813033370

data_2239167
_publ_section_title
;
 4-Amino-3-(4-hydroxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
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_journal_coeditor_code           SU2674
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o48
_journal_page_last               o49
_journal_paper_doi               10.1107/S1600536813033370
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H10 N4 O S'
_chemical_formula_moiety         'C9 H10 N4 O S'
_chemical_formula_sum            'C9 H10 N4 O S'
_chemical_formula_weight         222.27
_chemical_name_systematic
;
4-Amino-3-(4-hydroxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                100.590(9)
_cell_angle_beta                 94.916(9)
_cell_angle_gamma                104.589(10)
_cell_formula_units_Z            1
_cell_length_a                   4.2117(5)
_cell_length_b                   6.1891(7)
_cell_length_c                   10.0641(11)
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7818
_cell_measurement_theta_min      3.4743
_cell_volume                     247.14(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Agilent Gemini EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2555
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.856
_diffrn_reflns_theta_min         3.481
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             116
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details
;
Flack (1983), 265 Friedel pairs (15% coverage)
;
_refine_ls_abs_structure_Flack   -0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1826
_reflns_number_total             1897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2674sup1.cif
_cod_data_source_block           I
_cod_database_code               2239167
_cod_database_fobs_code          2239167
_shelx_hkl_checksum              74648
_shelx_res_checksum              35989