(<i>E</i>)-5-Chloro-3-(2,6-dichlorobenzylidene)indolin-2-one
Zhang, Hongming; Ankati, Haribabu; Akubathini, Shashidhar Kumar; Biehl, Ed; Acta Crystallographica Section E 64 (2008) o2103–; doi:10.1107/S1600536808031930

data_2219911
_publ_section_title
;
 (<i>E</i>)-5-Chloro-3-(2,6-dichlorobenzylidene)indolin-2-one
;
_journal_coeditor_code           JH2068
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2103
_journal_paper_doi               10.1107/S1600536808031930
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H8 Cl3 N O'
_chemical_formula_moiety         'C15 H8 Cl3 N O'
_chemical_formula_sum            'C15 H8 Cl3 N O'
_chemical_formula_weight         324.57
_chemical_name_systematic
;
(<i>E</i>)-5-Chloro-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           SHELXL97
_cell_angle_alpha                63.1160(10)
_cell_angle_beta                 82.973(2)
_cell_angle_gamma                80.1620(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0809(6)
_cell_length_b                   13.4944(11)
_cell_length_c                   14.3698(16)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.58
_cell_volume                     1375.3(2)
_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, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.031
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.151
_refine_ls_wR_factor_ref         0.158
_reflns_number_gt                5292
_reflns_number_total             6438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2068.cif
_cod_data_source_block           I
_cod_database_code               2219911
_cod_database_fobs_code          2219911