<i>N</i>-(5-Sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide dimethyl sulfoxide disolvate
Kang, Sung Kwon; Cho, Nam Sook; Jang, Siyoung; Acta Crystallographica Section E 68 (2012) o224–; doi:10.1107/S1600536811054298

data_2233214
_publ_section_title
;
 <i>N</i>-(5-Sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           IS5026
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o224
_journal_paper_doi               10.1107/S1600536811054298
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H5 N3 O S2, 2C2 H6 O S'
_chemical_formula_moiety         'C4 H5 N3 O S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C8 H17 N3 O3 S4'
_chemical_formula_weight         331.49
_chemical_name_systematic
;
<i>N</i>-(5-Sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide
dimethyl sulfoxide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.872(6)
_cell_angle_beta                 96.827(4)
_cell_angle_gamma                91.359(4)
_cell_formula_units_Z            2
_cell_length_a                   7.090(2)
_cell_length_b                   9.982(3)
_cell_length_c                   11.513(3)
_cell_measurement_reflns_used    8583
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.48
_cell_volume                     793.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1799
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24389
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0538P)^2^+0.0160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                2625
_reflns_number_total             3292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5026.cif
_cod_data_source_block           I
_cod_database_code               2233214
_cod_database_fobs_code          2233214