(2<i>R</i>,3a<i>R</i>,4<i>S</i>,6a<i>R</i>,7a<i>R</i>)-<i>cis</i>-4-Benzyl-2-(4-bromophenyl)-5-(4-methylphenylsulfonyl)perhydrothiazolidino[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
Navin V. Narayanan; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran; Acta Crystallographica Section E 63 (2007) o2213–o2215; doi:10.1107/S1600536807014298

data_2213205
_publ_section_title
(2<i>R</i>,3a<i>R</i>,4<i>S</i>,6a<i>R</i>,7a<i>R</i>)-<i>cis</i>-4-Benzyl-2-(4-bromophenyl)-5-(4-methylphenylsulfonyl)perhydrothiazolidino[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
_journal_coeditor_code           CI2319
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2213
_journal_page_last               o2215
_journal_paper_doi               10.1107/S1600536807014298
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H29 Br N2 O2 S2'
_chemical_formula_moiety         'C28 H29 Br N2 O2 S2'
_chemical_formula_sum            'C28 H29 Br N2 O2 S2'
_chemical_formula_weight         569.56
_chemical_name_systematic
;
(2R,3aR,4S,6aR,7aR)-cis-4-Benzyl-2-(4-bromophenyl)-5-(4-
methylphenylsulfonyl)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                 109.4610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7207(8)
_cell_length_b                   9.1692(5)
_cell_length_c                   20.6819(11)
_cell_measurement_reflns_used    3174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.09
_cell_volume                     2632.1(2)
_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 0.976
_diffrn_measurement_device       'Bruker SMART APEX CCD'
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+1.0141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                4428
_reflns_number_total             6207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2319.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213205
_cod_database_fobs_code          2213205