Some thioether-ketones and their related derivatives
O'Connor, Molly A.; Pavlishchuk, Anna V.; Butcher, Raymond J.; Pavlishchuk, Vitaly V.; Addison, Anthony W.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004037

data_2023509
_publ_section_title
;
 Some thioether-ketones and their related derivatives
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004037
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C10 H18 N4 S3'
_chemical_formula_moiety         'C10 H18 N4 S3'
_chemical_formula_sum            'C10 H18 N4 S3'
_chemical_formula_weight         290.46
_chemical_name_systematic
(3<i>E</i>,8<i>Z</i>)-3,9-Dimethyl-1,11-dithia-4,5,7,8-tetraazacyclotetradeca-3,8-diene-6-thione
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 92.195(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1219(3)
_cell_length_b                   8.6565(2)
_cell_length_c                   17.7935(7)
_cell_measurement_reflns_used    50347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.6310
_cell_measurement_theta_min      4.8330
_cell_volume                     1404.01(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75253
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.925
_diffrn_reflns_theta_min         4.852
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0445P)^2^+0.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2806
_reflns_number_total             2983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2055.cif
_cod_data_source_block           Ctrsp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023509
_shelx_hkl_checksum              7200
_shelx_res_checksum              81989