<i>O</i>-Butyl <i>S</i>-(1,1,3-trioxobenz[<i>d</i>]isothiazol-2-yl)methyl dithiocarbonate
Mehmet Akkurt; Selvi Karaca; Ertan Şahin; Özlen Güzel; Aydın Salman; Acta Crystallographica Section E 63 (2007) o2974–o2974; doi:10.1107/S160053680702363X

data_2213868
_publ_section_title
;
 <i>O</i>-Butyl
 <i>S</i>-(1,1,3-trioxobenz[<i>d</i>]isothiazol-2-yl)methyl
 dithiocarbonate
;
_journal_coeditor_code           KP2107
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2974
_journal_page_last               o2974
_journal_paper_doi               10.1107/S160053680702363X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H15 N O4 S3'
_chemical_formula_moiety         'C13 H15 N O4 S3'
_chemical_formula_sum            'C13 H15 N O4 S3'
_chemical_formula_weight         345.47
_chemical_name_systematic
;
<i>O</i>-Butyl S-(1,1,3-trioxobenz[<i>d</i>]isothiazol-2-yl)methyl
dithiocarbonate
;
_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                70.270(3)
_cell_angle_beta                 85.255(5)
_cell_angle_gamma                89.696(5)
_cell_formula_units_Z            4
_cell_length_a                   8.8191(3)
_cell_length_b                   13.4997(2)
_cell_length_c                   14.7531(2)
_cell_measurement_reflns_used    5653
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5021
_cell_measurement_theta_min      2.5168
_cell_volume                     1647.17(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46335
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                3931
_reflns_number_total             9889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2107.cif
_cod_data_source_block           I
_cod_original_cell_volume        1647.18(7)
_cod_database_code               2213868
_cod_database_fobs_code          2213868