3-Phenylsulfanyl-4-phenylsulfonyl-1,2,5-oxadiazole 2-oxide
Gervasio, Giuliana; Marabello, Domenica; Bertolotti, Federica; Acta Crystallographica Section E 66 (2010) o3120–; doi:10.1107/S1600536810043060

data_2228260
_publ_section_title
;
 3-Phenylsulfanyl-4-phenylsulfonyl-1,2,5-oxadiazole 2-oxide
;
_journal_coeditor_code           CV2780
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3120
_journal_paper_doi               10.1107/S1600536810043060
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H10 N2 O4 S2'
_chemical_formula_sum            'C14 H10 N2 O4 S2'
_chemical_formula_weight         334.36
_chemical_name_systematic
;
3-Phenylsulfanyl-4-phenylsulfonyl-1,2,5-oxadiazole 2-oxide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0182(2)
_cell_length_b                   5.54020(10)
_cell_length_c                   17.8280(2)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.0228
_cell_measurement_theta_min      3.8434
_cell_volume                     1483.36(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Gemini R Ultra'
_diffrn_measurement_method       f
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7933
_diffrn_reflns_theta_full        62.22
_diffrn_reflns_theta_max         62.22
_diffrn_reflns_theta_min         4.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         30
_exptl_absorpt_coefficient_mu    3.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.128
_refine_ls_abs_structure_details 'Flack (1983), 1039 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(17)
_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     199
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2134
_reflns_number_total             2255
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2780.cif
_cod_data_source_block           I
_cod_database_code               2228260
_cod_database_fobs_code          2228260