4-Allyl-3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Yavuz Köysal; Şamil Işık; Umut Salgın; Nesrin Gökhan; Acta Crystallographica Section E 63 (2007) o2462–o2462; doi:10.1107/S1600536807017163

data_2213095
_publ_section_title
4-Allyl-3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           AT2265
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2462
_journal_page_last               o2462
_journal_paper_doi               10.1107/S1600536807017163
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H13 N4 O2 S'
_chemical_formula_moiety         'C14 H13 N4 O2 S'
_chemical_formula_sum            'C14 H13 N4 O2 S'
_chemical_formula_weight         301.34
_chemical_name_systematic
;
4-Allyl-3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-1H-1,2,4-
triazole-5(4H)-thione
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.2848(3)
_cell_length_b                   19.9139(7)
_cell_length_c                   20.0634(10)
_cell_measurement_reflns_used    28896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.03
_cell_volume                     2910.6(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    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_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 II'
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32373
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic plate'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.433
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.185
_refine_ls_extinction_coef       0.0127(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0768P)^2^+0.4236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2153
_reflns_number_total             2852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2265.cif
_cod_data_source_block           I
_cod_database_code               2213095
_cod_database_fobs_code          2213095