3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazine-1,1-dione
al-Rashida, Mariya; Nagra, Saeed Ahmad; Khan, Islam Ullah; Kostakis, George; Abbas, Ghulam; Acta Crystallographica Section E 66 (2010) o3081–o3082; doi:10.1107/S1600536810044648

data_2228629
_publ_section_title
;
 3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4-benzothiadiazine-1,1-dione
;
_journal_coeditor_code           ZQ2069
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3081
_journal_page_last               o3082
_journal_paper_doi               10.1107/S1600536810044648
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H11 Br N2 O4 S'
_chemical_formula_moiety         'C16 H11 Br N2 O4 S'
_chemical_formula_sum            'C16 H11 Br N2 O4 S'
_chemical_formula_weight         407.24
_chemical_name_systematic
;
3-(6-Bromo-4-oxo-4<i>H</i>-chromen-3-yl)-3,4-dihydro-2<i>H</i>-1,2,4-
benzothiadiazine-1,1-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.607(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0778(4)
_cell_length_b                   8.6070(6)
_cell_length_c                   25.6290(16)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      3.06
_cell_volume                     1556.24(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.1442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1969
_reflns_number_total             3873
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228629
_cod_database_fobs_code          2228629