4-Hydroxy-<i>N</i>-(2,4,6-tribromophenyl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Arshad, Muhammad Nadeem; Zia-ur-Rehman, Muhammad; Khan, Islam Ullah; Shafiq, Muhammad; Acta Crystallographica Section E 65 (2009) o2998–; doi:10.1107/S1600536809046029

data_2224135
_publ_section_title
;4-Hydroxy-<i>N</i>-(2,4,6-tribromophenyl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-dioxide
;
_journal_coeditor_code           BT5126
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2998
_journal_paper_doi               10.1107/S1600536809046029
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H9 Br3 N2 O4 S'
_chemical_formula_moiety         'C15 H9 Br3 N2 O4 S'
_chemical_formula_sum            'C15 H9 Br3 N2 O4 S'
_chemical_formula_weight         553.03
_chemical_name_systematic
'4-Hydroxy-<i>N</i>-(2,4,6-tribromophenyl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-dioxide'
_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           SHELXL-97
_cell_angle_alpha                83.618(2)
_cell_angle_beta                 86.280(2)
_cell_angle_gamma                87.684(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5082(4)
_cell_length_b                   8.7486(6)
_cell_length_c                   13.0669(9)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.34
_cell_volume                     850.72(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    7.260
_exptl_absorpt_correction_T_max  0.5023
_exptl_absorpt_correction_T_min  0.3549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,  2007)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0490P)^2^+2.0189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2599
_reflns_number_total             3794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5126.cif
_cod_data_source_block           I
_cod_database_code               2224135
_cod_database_fobs_code          2224135