Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
Kinshakova, Ekaterina; Torambetov, Batirbay; Bharty, Manoj K.; Atashov, Aziz; Rasulov, Abdusamat; Kadirova, Shakhnoza; Gonnade, Rajesh G.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004980

data_2023533
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
;
_journal_coeditor_code           DX2067
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004980
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H5 N3 S3'
_chemical_formula_moiety         'C6 H5 N3 S3'
_chemical_formula_sum            'C6 H5 N3 S3'
_chemical_formula_weight         215.31
_chemical_name_systematic
;
5-Methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6463(2)
_cell_length_b                   7.7151(2)
_cell_length_c                   11.1774(3)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      3.5
_cell_volume                     893.56(4)
_computing_cell_refinement
;
SAINT V8.41 (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.41 (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.742
_diffrn_reflns_theta_min         3.558
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0307P)^2^+0.4384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                1988
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2067.cif
_cod_data_source_block           I
_cod_database_code               2023533
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              94464
_shelx_res_checksum              13506