1,2-Dibromo-5-(4-tolylsulfonyl)-2,2a,4a,5,7a,7b-hexahydro-1<i>H</i>-7-oxa-5-azacyclobuta[<i>e</i>]inden-6-one
Şahin, Ertan; Kelebekli, Latif; Kara, Yunus; Çelik, Murat; Balci, Metin; Acta Crystallographica Section E 63 (2007) o2464–o2464; doi:10.1107/S1600536807017011

data_2213110
_publ_section_title
1,2-Dibromo-5-(4-tolylsulfonyl)-2,2a,4a,5,7a,7b-hexahydro-1<i>H</i>-7-oxa-5-azacyclobuta[<i>e</i>]inden-6-one
_journal_coeditor_code           AV3083
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2464
_journal_page_last               o2464
_journal_paper_doi               10.1107/S1600536807017011
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H15 Br2 N O4 S'
_chemical_formula_moiety         'C16 H15 Br2 N O4 S'
_chemical_formula_sum            'C16 H15 Br2 N O4 S'
_chemical_formula_weight         477.17
_chemical_name_systematic
;
1,2-Dibromo-5-(4-tolylsulfonyl)-2,2a,4a,5,7a,7b-hexahydro-1H-7-oxa-5-
azacyclobuta[e]inden-6-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.232(2)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.8513(4)
_cell_length_b                   6.0019(3)
_cell_length_c                   26.7246(7)
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5407
_cell_measurement_theta_min      2.9525
_cell_volume                     1740.52(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Rigaku R-AXIS RAPID S'
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44718
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_gt           0.099
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+4.0303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                4398
_reflns_number_total             5328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3083.cif
_cod_data_source_block           6b
_cod_database_code               2213110
_cod_database_fobs_code          2213110