2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
Chopra, Deepak; Mohan, T. P.; Rao, K. S.; Guru Row, T. N.; Acta Crystallographica Section E 60 (2004) o2406–o2407; doi:10.1107/S1600536804029988

data_2204662
_publ_section_title
2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2406
_journal_page_last               o2407
_journal_paper_doi               10.1107/S1600536804029988
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H9 Cl4 N O2 S'
_chemical_formula_moiety         'C10 H9 Cl4 N O2 S'
_chemical_formula_sum            'C10 H9 Cl4 N O2 S'
_chemical_formula_weight         349.04
_chemical_name_common            Captafol
_chemical_name_systematic
;
2-(1,1,2,2-Tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydro-1H-isoindole-
1,3(2H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.715(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.567(8)
_cell_length_b                   6.674(5)
_cell_length_c                   19.427(15)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.2
_cell_volume                     1369.5(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8949
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0967
_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^)+(0.0809P)^2^+27.5824P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2309
_reflns_number_gt                2158
_reflns_number_total             2449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6417.cif
_cod_data_source_block           I
_cod_original_cell_volume        1369.6(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204662
_cod_database_fobs_code          2204662