2-[2-(2-Bromophenyl)-2-oxoethyl]-1λ^6^,2-benzothiazole-1,1,3-trione
Sattar, Nazia; Siddiqui, Hamid Latif; Siddiqui, Waseeq Ahmad; Akram, Muhammad; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o1889–o1890; doi:10.1107/S1600536812022428

data_2235193
_publ_section_title
;
 2-[2-(2-Bromophenyl)-2-oxoethyl]-1\l^6^,2-benzothiazole-1,1,3-trione
;
_journal_coeditor_code           PK2412
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1889
_journal_page_last               o1890
_journal_paper_doi               10.1107/S1600536812022428
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H10 Br N O4 S'
_chemical_formula_moiety         'C15 H10 Br N O4 S'
_chemical_formula_sum            'C15 H10 Br N O4 S'
_chemical_formula_weight         380.21
_chemical_name_systematic
;
2-[2-(2-Bromophenyl)-2-oxoethyl]-1\l^6^,2-benzothiazole-1,1,3-trione
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.574(15)
_cell_angle_beta                 96.936(13)
_cell_angle_gamma                93.640(14)
_cell_formula_units_Z            4
_cell_length_a                   7.574(2)
_cell_length_b                   13.903(4)
_cell_length_c                   14.814(4)
_cell_measurement_reflns_used    6425
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1440.3(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans '
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12284
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0499
_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^)+5.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5268
_reflns_number_total             6541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2412.cif
_cod_data_source_block           I
_cod_database_code               2235193
_cod_database_fobs_code          2235193