5-Bromo-1-(4-bromophenyl)isatin
El-Hiti, Gamal A.; Smith, Keith; Alamri, Mesfer; Morris, Ceri A.; Kille, Peter; Kariuki, Benson M.; IUCrData 3 (2018) x180426–; doi:10.1107/S2414314618004261

data_1549074
_publ_section_title
;
 5-Bromo-1-(4-bromophenyl)isatin
;
_journal_coeditor_code           HB4216
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180426
_journal_paper_doi               10.1107/S2414314618004261
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C14 H7 Br2 N O2'
_chemical_formula_moiety         'C14 H7 Br2 N O2'
_chemical_formula_sum            'C14 H7 Br2 N O2'
_chemical_formula_weight         381.03
_chemical_name_common
;
5-Bromo-1-(4-bromophenyl)isatin
;
_chemical_name_systematic
;
5-Bromo-1-(4-bromophenyl)-2,3-dihydro-1<i>H</i>-indole-2,3-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1160(14)
_cell_length_b                   6.8728(6)
_cell_length_c                   12.7492(11)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8140
_cell_measurement_theta_min      4.3230
_cell_volume                     1324.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         3.368
_exptl_absorpt_coefficient_mu    6.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.594
_refine_ls_extinction_coef       0.0052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0277P)^2^+1.3530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1174
_reflns_number_total             1801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4216sup1.cif
_cod_data_source_block           I
_cod_database_code               1549074
_cod_database_fobs_code          1549074
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.386
_shelx_hkl_checksum              50340
_shelx_res_checksum              99570