(<i>E</i>)-5-Bromo-3-(2,6-dichlorobenzylidene)indolin-2-one
Zhang, Hongming; Ankati, Haribabu; Akubathini, Shashidhar Kumar; Biehl, Ed; Acta Crystallographica Section E 65 (2009) o2217–; doi:10.1107/S160053680903270X

data_2222999
_publ_section_title
;
 (<i>E</i>)-5-Bromo-3-(2,6-dichlorobenzylidene)indolin-2-one
;
_journal_coeditor_code           BT5036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2217
_journal_paper_doi               10.1107/S160053680903270X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H8 Br Cl2 N O'
_chemical_formula_moiety         'C15 H8 Br Cl2 N O'
_chemical_formula_sum            'C15 H8 Br Cl2 N O'
_chemical_formula_weight         369.03
_chemical_name_systematic
;
(<i>E</i>)-5-Bromo-3-(2,6-dichlorobenzylidene)indolin-2-one
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.5750(10)
_cell_angle_beta                 82.9560(10)
_cell_angle_gamma                80.1390(10)
_cell_formula_units_Z            4
_cell_length_a                   8.1018(4)
_cell_length_b                   13.5726(7)
_cell_length_c                   14.4904(7)
_cell_measurement_reflns_used    8432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.55
_cell_volume                     1403.89(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17925
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.038
_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^)+(0.0447P)^2^+0.697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                5263
_reflns_number_total             6832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5036.cif
_cod_data_source_block           I
_cod_database_code               2222999
_cod_database_fobs_code          2222999