2-(4-Methylphenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
G. Senthil Kumar; K. Chinnakali; M. Poornachandran; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 62 (2006) o3802–o3804; doi:10.1107/S1600536806031060

data_2210227
_publ_section_title
2-(4-Methylphenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4-<i>a</i>]pyrrolo[4,5-<i>c</i>]pyrrole
_journal_coeditor_code           FL2045
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3802
_journal_page_last               o3804
_journal_paper_doi               10.1107/S1600536806031060
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H24 N2 O2 S2'
_chemical_formula_moiety         'C21 H24 N2 O2 S2'
_chemical_formula_sum            'C21 H24 N2 O2 S2'
_chemical_formula_weight         400.54
_chemical_name_systematic
;
2-(4-Methylphenyl)-5-(phenylsulfonyl)perhydro-1,3-thiazolo[3,4-
a]pyrrolo[4,5-c]pyrrole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.3110(10)
_cell_angle_beta                 72.5550(10)
_cell_angle_gamma                83.7610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.96720(10)
_cell_length_b                   10.40400(10)
_cell_length_c                   10.67940(10)
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.93
_cell_measurement_theta_min      2.81
_cell_volume                     944.871(17)
_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(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23928
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0473P)^2^+0.2769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                7477
_reflns_number_total             8275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        944.871(16)
_cod_database_code               2210227
_cod_database_fobs_code          2210227