4-[(2-Hydroxybenzylidene)amino]-5-(2-thienylmethyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
Yılmaz, Isıl; Arslan, N. Burcu; Kazak, Canan; Sancak, Kemal; Er, Mustafa; Acta Crystallographica Section E 62 (2006) o2493–o2494; doi:10.1107/S1600536806018496

data_2209226
_publ_section_title
4-[(2-Hydroxybenzylidene)amino]-5-(2-thienylmethyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
_journal_coeditor_code           IS2035
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2493
_journal_page_last               o2494
_journal_paper_doi               10.1107/S1600536806018496
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H12 N4 O2 S'
_chemical_formula_moiety         'C14 H12 N4 O2 S'
_chemical_formula_sum            'C14 H12 N4 O2 S'
_chemical_formula_weight         300.34
_chemical_name_systematic
4-[(2-Hydroxybenzylidene)amino]-5-(2-thienylmethyl)-2H-1,2,4-triazol-3(4H)-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.528(10)
_cell_angle_beta                 84.181(11)
_cell_angle_gamma                77.290(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5879(7)
_cell_length_b                   9.2167(12)
_cell_length_c                   14.3000(19)
_cell_measurement_reflns_used    5484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.31
_cell_volume                     700.36(16)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.1759
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10648
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                1322
_reflns_number_total             2752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2035.cif
_cod_data_source_block           I
_cod_database_code               2209226
_cod_database_fobs_code          2209226