3-(1-Benzofuran-2-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione monohydrate
Fun, Hoong-Kun; Arshad, Suhana; Nithinchandra; Kalluraya, Balakrishna; Shetty, Shobhitha; Acta Crystallographica Section E 68 (2012) o2067–; doi:10.1107/S1600536812025305

data_2235467
_publ_section_title
;
 3-(1-Benzofuran-2-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
 monohydrate
;
_journal_coeditor_code           HB6837
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2067
_journal_paper_doi               10.1107/S1600536812025305
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H7 N3 O S, H2 O'
_chemical_formula_moiety         'C10 H7 N3 O S, H2 O'
_chemical_formula_sum            'C10 H9 N3 O2 S'
_chemical_formula_weight         235.26
_chemical_name_systematic
;
3-(1-Benzofuran-2-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.14460(10)
_cell_length_b                   8.80750(10)
_cell_length_c                   17.3274(2)
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.35
_cell_measurement_theta_min      2.53
_cell_volume                     1011.36(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19917
_diffrn_reflns_theta_full        34.16
_diffrn_reflns_theta_max         34.16
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0491P)^2^+0.4347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3347
_reflns_number_total             4162
_reflns_threshold_expression     >I>2\s(I)
_cod_data_source_file            hb6837.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235467
_cod_database_fobs_code          2235467