2-(3,5-Dibromo-2-hydroxybenzylideneamino)isoindole-1,3-dione
Jing, Zuo-Liang; Li, Rui-Ning; Zhai, Jia-Qi; Acta Crystallographica Section E 63 (2007) o3002–o3002; doi:10.1107/S1600536807024804

data_2213659
_publ_section_title
;
 2-(3,5-Dibromo-2-hydroxybenzylideneamino)isoindole-1,3-dione
;
_journal_coeditor_code           AT2298
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3002
_journal_page_last               o3002
_journal_paper_doi               10.1107/S1600536807024804
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H8 Br2 N2 O3'
_chemical_formula_moiety         'C15 H8 Br2 N2 O3'
_chemical_formula_sum            'C15 H8 Br2 N2 O3'
_chemical_formula_weight         424.05
_chemical_name_systematic
;
2-(3,5-Dibromo-2-hydroxybenzylideneamino)isoindole-1,3-dione
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8495(9)
_cell_length_b                   7.2320(3)
_cell_length_c                   23.3405(11)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     2844.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2005)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1996)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.714
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_correction_T_min  0.3945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0257P)^2^+33.0268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                2427
_reflns_number_total             2513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2298.cif
_cod_data_source_block           I
_cod_database_code               2213659
_cod_database_fobs_code          2213659