Crystal structure of 2-{[5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzo[d]thiazole
Azzam, Rasha A.; Elgemeie, Galal H.; Elboshi, Heba A.; Jones, Peter G.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007041

data_2022846
_publ_section_title
;
 Crystal structure of
 2-{[5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzo[d]thiazole
;
_journal_coeditor_code           YZ2038
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007041
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C17 H14 N4 S2'
_chemical_formula_moiety         'C17 H14 N4 S2'
_chemical_formula_sum            'C17 H14 N4 S2'
_chemical_formula_weight         338.44
_chemical_name_systematic
2-{[5-(Methylsulfanyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}benzo[<i>d</i>]thiazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                94.088(2)
_cell_angle_beta                 105.954(2)
_cell_angle_gamma                107.393(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9714(2)
_cell_length_b                   9.3564(3)
_cell_length_c                   10.4969(2)
_cell_measurement_reflns_used    69237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.4020
_cell_measurement_theta_min      2.3000
_cell_volume                     797.05(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            102462
_diffrn_reflns_theta_full        40.000
_diffrn_reflns_theta_max         41.217
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       tablet
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         10466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                9289
_reflns_number_total             10466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2038sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        797.05(3)
_cod_database_code               2022846
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              42066
_shelx_res_checksum              1801
_cod_database_fobs_code 2022846