3-({4-[(2-Methyl-benzyl-idene)amino]-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl}meth-yl)-1,3-benzoxazol-2(3H)-one.
Aydın, Abdullah; Hekimoğlu, Nuray; Akkurt, Mehmet; Onkol, Tijen; Ciçekli, Sölen Urlu; Büyükgüngör, Orhan; Acta crystallographica. Section E, Structure reports online 69 (2013) o169–70; doi:10.1107/S1600536812051458

data_2311123
_publ_section_title
;
 3-({4-[(2-Methyl-benzyl-idene)amino]-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl}meth-yl)-1,3-benzoxazol-2(3H)-one.
;
_journal_coeditor_code           CV5375
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o169
_journal_page_last               70
_journal_paper_doi               10.1107/S1600536812051458
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H15 N5 O2 S'
_chemical_formula_moiety         'C18 H15 N5 O2 S'
_chemical_formula_sum            'C18 H15 N5 O2 S'
_chemical_formula_weight         365.42
_chemical_name_systematic
;
3-({4-[(2-Methylbenzylidene)amino]-5-sulfanylidene-1<i>H</i>-
1,2,4-triazol-3-yl}methyl)-1,3-benzoxazol-2(3<i>H</i>)-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.821(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0823(13)
_cell_length_b                   6.4623(4)
_cell_length_c                   15.1892(11)
_cell_measurement_reflns_used    14230
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      1.61
_cell_volume                     1743.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10084
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED-32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.0052(11)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0522P)^2^+0.2998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3034
_reflns_number_total             3958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5375sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1743.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311123