Direct Synthesis of Functionalized Unsymmetrical β-Sulfonamido Disulfides by Tetrathiomolybdate Mediated Aziridine Ring-Opening Reactions
Devarajulu Sureshkumar; Venkataraman Ganesh; Ravindran Sasitha Vidyarini; Srinivasan Chandrasekaran; Journal of Organic Chemistry 74 (2009) 7958–7961; doi:10.1021/jo901528e

data_4024913
_publ_section_title
;
Direct Synthesis of Functionalized Unsymmetrical \b-Sulfonamido Disulfides
by Tetrathiomolybdate Mediated Aziridine Ring-Opening Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7958
_journal_page_last               7961
_journal_paper_doi               10.1021/jo901528e
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_sum            'C18 H23 N O3 S3'
_chemical_formula_weight         397.55
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-07-16T08:17:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.329(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5749(12)
_cell_length_b                   25.133(4)
_cell_length_c                   10.4138(16)
_cell_measurement_temperature    273(2)
_cell_volume                     1976.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9409
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9258
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.2913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                3197
_reflns_number_total             3466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901528e_si_001.cif
_cod_data_source_block           rsa351_c
_cod_database_code               4024913