3-(4-Bromophenyl)-6-(<i>p</i>-tosyl)perhydrothiazolidino[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
Kavitha, Venugopal; Gayathri, Dasara Raju; Velmurugan, Devadasan; Ravikumar, Krishnan; Poornachandran, Mahalingam; Acta Crystallographica Section E 62 (2006) o2146–o2148; doi:10.1107/S1600536806015285

data_2209220
_publ_section_title
3-(4-Bromophenyl)-6-(<i>p</i>-tosyl)perhydrothiazolidino[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
_journal_coeditor_code           IS2027
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2146
_journal_page_last               o2148
_journal_paper_doi               10.1107/S1600536806015285
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H23 Br N2 O2 S2'
_chemical_formula_moiety         'C21 H23 Br N2 O2 S2'
_chemical_formula_sum            'C21 H23 Br N2 O2 S2'
_chemical_formula_weight         479.44
_chemical_name_systematic
;
3-(4-Bromophenyl)-6-(p-tosyl)perhydrothiazolidino[3,4-a]pyrrolo[4,5-c]pyrrole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3215(8)
_cell_length_b                   8.0676(4)
_cell_length_c                   17.1663(9)
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.41
_cell_volume                     2088.88(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+1.1265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                3520
_reflns_number_total             4943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209220
_cod_database_fobs_code          2209220