N-Tosyl-1,5,2,6-dithiadiazocane: a waste-free electrophilic sulfur reagent for the efficient synthesis of medium-ring S,N-heterocycles.
Javorskis, Tomas; Bagdžiūnas, Gintautas; Orentas, Edvinas; Chemical communications (Cambridge, England) 52 (2016) 4325–4328; doi:10.1039/c6cc01068g

data_7118784
_publ_section_title
;
 N-Tosyl-1,5,2,6-dithiadiazocane: a waste-free electrophilic sulfur
 reagent for the efficient synthesis of medium-ring S,N-heterocycles.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4325
_journal_page_last               4328
_journal_paper_doi               10.1039/c6cc01068g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C9 H11 N O2 S2'
_chemical_formula_sum            'C9 H11 N O2 S2'
_chemical_formula_weight         229.31
_chemical_name_systematic        2,6-ditosyl-1,5,2,6-dithiadiazocane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_update_record
;
2016-01-04 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.316(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.333(12)
_cell_length_b                   5.705(5)
_cell_length_c                   13.908(12)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     1057.6(16)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10119
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480.00
_exptl_crystal_recrystallization_method 'Vapour Deposition'
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_refine_diff_density_min         -1.330
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1423
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1671P)^2^+3.2448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3845
_reflns_number_gt                2015
_reflns_number_total             2419
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc01068g2.cif
_cod_data_source_block           EOTsS
_cod_depositor_comments
'Adding full bibliography for 7118784--7118785.cif.'
_cod_original_cell_volume        1057.7(16)
_cod_database_code               7118784