3,3-Dibromo-1-ethyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Ahmad, Saeed; Siddiqui, Waseeq Ahmad; Acta Crystallographica Section E 64 (2008) o1270–; doi:10.1107/S1600536808017510

data_2218727
_publ_section_title
;
 3,3-Dibromo-1-ethyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one
 2,2-dioxide
;
_journal_coeditor_code           HK2472
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1270
_journal_paper_doi               10.1107/S1600536808017510
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H9 Br2 N O3 S'
_chemical_formula_moiety         'C10 H9 Br2 N O3 S'
_chemical_formula_sum            'C10 H9 Br2 N O3 S'
_chemical_formula_weight         383.06
_chemical_name_systematic
;
3,3-Dibromo-1-ethyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide
;
_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                 95.374(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7979(5)
_cell_length_b                   11.9645(7)
_cell_length_c                   13.1231(8)
_cell_measurement_reflns_used    708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.31
_cell_volume                     1218.98(13)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KappaAPEXII CCD'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14754
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         14754
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+4.0099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                1708
_reflns_number_total             3281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2472.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218727
_cod_database_fobs_code          2218727