3-(6-Fluoro-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) o2707–; doi:10.1107/S1600536810038274

data_2228181
_publ_section_title
;
 3-(6-Fluoro-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           ZQ2060
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2707
_journal_paper_doi               10.1107/S1600536810038274
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H11 F N2 O4 S'
_chemical_formula_moiety         'C16 H11 F N2 O4 S'
_chemical_formula_sum            'C16 H11 F N2 O4 S'
_chemical_formula_weight         346.34
_chemical_name_systematic
;
3-(6-Fluoro-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           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0739(3)
_cell_length_b                   8.2861(4)
_cell_length_c                   25.0456(12)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      3.25
_cell_volume                     1468.05(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.992
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details 'Flack (1983), 1345 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                1993
_reflns_number_total             3453
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2060.cif
_cod_data_source_block           I
_cod_database_code               2228181
_cod_database_fobs_code          2228181