5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-5-fluoro-1',1''-dimethylindoline-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione
Sundar, J. Kalyana; Bala, B. Devi; Natarajan, S.; Suresh, J.; Lakshman, P. L. Nilantha; Acta Crystallographica Section E 67 (2011) o801–o802; doi:10.1107/S1600536811007550

data_2229886
_publ_section_title
;
 5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-5-fluoro-1',1''-dimethylindoline-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione
;
_journal_coeditor_code           ZJ2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o801
_journal_page_last               o802
_journal_paper_doi               10.1107/S1600536811007550
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H26 Cl2 F N3 O2'
_chemical_formula_moiety         'C30 H26 Cl2 F N3 O2'
_chemical_formula_sum            'C30 H26 Cl2 F N3 O2'
_chemical_formula_weight         550.44
_chemical_name_systematic
;
5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-5-fluoro-1',1''-dimethylindoline-
3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.694(3)
_cell_length_b                   8.705(4)
_cell_length_c                   18.474(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2613.0(14)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w-2\q
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5427
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.9364
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0445P)^2^+0.7260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2891
_reflns_number_total             4581
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        2613.3(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229886
_cod_database_fobs_code          2229886