<i>cis</i>-1-(4-Bromophenyl)-6-ethyl-5-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
K. Chinnakali; M. Poornachandran; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o650–o651; doi:10.1107/S1600536807000645

data_2212254
_publ_section_title
<i>cis</i>-1-(4-Bromophenyl)-6-ethyl-5-tosylperhydropyrrolo[3,4-<i>b</i>]pyrrole
_journal_coeditor_code           IS2137
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o650
_journal_page_last               o651
_journal_paper_doi               10.1107/S1600536807000645
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H25 Br N2 O2 S'
_chemical_formula_moiety         'C21 H25 Br N2 O2 S'
_chemical_formula_sum            'C21 H25 Br N2 O2 S'
_chemical_formula_weight         449.40
_chemical_name_systematic
;
cis-1-(4-Bromophenyl)-6-ethyl-5-tosylperhydropyrrolo[3,4-b]pyrrole
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   7.7131(3)
_cell_length_b                   19.6640(8)
_cell_length_c                   12.9518(4)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.84
_cell_volume                     1964.40(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21230
_diffrn_reflns_theta_full        30.34
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.5308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.614
_refine_diff_density_min         -0.919
_refine_ls_abs_structure_details 'Flack (1983), with 2795 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                4509
_reflns_number_total             5855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2137.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               2212254
_cod_database_fobs_code          2212254