3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.; IUCrData 1 (2016) x160626–; doi:10.1107/S241431461600626X

data_1543175
_publ_section_title
;
 3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
;
_journal_coeditor_code           SU4033
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160626
_journal_paper_doi               10.1107/S241431461600626X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H12 N4 O S'
_chemical_formula_moiety         'C16 H12 N4 O S'
_chemical_formula_sum            'C16 H12 N4 O S'
_chemical_formula_weight         308.36
_chemical_name_systematic
;
3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9850(3)
_cell_length_b                   21.0709(10)
_cell_length_c                   11.5617(5)
_cell_measurement_reflns_used    7818
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5423
_cell_measurement_theta_min      4.1963
_cell_volume                     1433.98(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10736
_diffrn_reflns_theta_full        69.500
_diffrn_reflns_theta_max         72.535
_diffrn_reflns_theta_min         4.196
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.5423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2464
_reflns_number_total             2799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1543175
_cod_database_fobs_code          1543175
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              52011
_shelx_res_checksum              82991