5-Chloro-5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1''-ethyl-1'-methyldispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione
Farag, I. S. Ahmed; Girgis, Adel S.; Ramadan, A. A.; Moustafa, A. M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 70 (2014) o43–o44; doi:10.1107/S1600536813033096

data_2239171
_publ_section_title
;
 5-Chloro-5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1''-ethyl-1'-methyldispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o43
_journal_page_last               o44
_journal_paper_doi               10.1107/S1600536813033096
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C31 H28 Cl3 N3 O2'
_chemical_formula_moiety         'C31 H28 Cl3 N3 O2'
_chemical_formula_sum            'C31 H28 Cl3 N3 O2'
_chemical_formula_weight         580.91
_chemical_name_systematic
5-Chloro-5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1''-ethyl-1'-methyldispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione
_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                99.477(2)
_cell_angle_beta                 90.235(2)
_cell_angle_gamma                114.8930(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1901(2)
_cell_length_b                   11.6434(3)
_cell_length_c                   12.4270(3)
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.91
_cell_volume                     1443.77(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius 590 KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11344
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0632P)^2^+0.8473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                4260
_reflns_number_total             6482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7170sup1.cf
_cod_data_source_block           I
_cod_database_code               2239171
_cod_database_fobs_code          2239171