1,1,3-Trioxo-2,3-dihydro-1,2-benzisothiazol-2-ylmethyl 4-phenylpiperazine-1-carbodithioate
Mehmet Akkurt; Şerife Pınar Yalçın; Özlen Güzel; Aydın Salman; Orhan Büyükgüngör; Acta Crystallographica Section E 63 (2007) o3383–o3383; doi:10.1107/S1600536807031595

data_2214540
_publ_section_title
;
 1,1,3-Trioxo-2,3-dihydro-1,2-benzisothiazol-2-ylmethyl
 4-phenylpiperazine-1-carbodithioate
;
_journal_coeditor_code           BT2418
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3383
_journal_page_last               o3383
_journal_paper_doi               10.1107/S1600536807031595
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H19 N3 O3 S3'
_chemical_formula_moiety         'C19 H19 N3 O3 S3'
_chemical_formula_sum            'C19 H19 N3 O3 S3'
_chemical_formula_weight         433.58
_chemical_name_systematic
;
1,1,3-Trioxo-2,3-dihydro-1,2-benzisothiazol-2-ylmethyl
4-phenylpiperazine-1-carbodithioate
;
_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
_cell_angle_alpha                109.029(5)
_cell_angle_beta                 103.791(5)
_cell_angle_gamma                102.326(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0390(5)
_cell_length_b                   11.7619(7)
_cell_length_c                   11.8796(8)
_cell_measurement_reflns_used    41005
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.75
_cell_volume                     978.02(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18676
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.680
_exptl_crystal_size_min          0.570
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0359P)^2^+0.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3472
_reflns_number_total             3838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2418.cif
_cod_data_source_block           I
_cod_database_code               2214540
_cod_database_fobs_code          2214540