(3a<i>R</i>,6<i>S</i>,6a<i>R</i>)-<i>cis</i>-6-Benzyl-1-(4-chlorophenyl)-5-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
K. Chinnakali; M. Poornachandran; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o652–o653; doi:10.1107/S1600536807000657

data_2212257
_publ_section_title
(3a<i>R</i>,6<i>S</i>,6a<i>R</i>)-<i>cis</i>-6-Benzyl-1-(4-chlorophenyl)-5-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
_journal_coeditor_code           IS2140
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o652
_journal_page_last               o653
_journal_paper_doi               10.1107/S1600536807000657
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H27 Cl N2 O2 S'
_chemical_formula_moiety         'C26 H27 Cl N2 O2 S'
_chemical_formula_sum            'C26 H27 Cl N2 O2 S'
_chemical_formula_weight         467.01
_chemical_name_systematic
;
(3aR,6S,6aR)-cis-6-Benzyl-1-(4-chlorophenyl)-5-
tosylperhydropyrrolo[3,4-b]pyrrole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3604(2)
_cell_length_b                   10.7859(2)
_cell_length_c                   21.0024(4)
_cell_measurement_reflns_used    8749
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      43.31
_cell_measurement_theta_min      2.71
_cell_volume                     2346.94(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            58953
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.347
_refine_ls_abs_structure_details 'Flack (1983), with 6271 Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         14228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0516P)^2^+0.1841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                12745
_reflns_number_total             14228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2140.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212257
_cod_database_fobs_code          2212257