5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione
S. Pandiarajan; S. N. Saravanamoorthy; B. Ravi Kumar; R. Ranjith Kumar; S. Athimoolam; Acta Crystallographica Section E 64 (2008) o99–o100; doi:10.1107/S1600536807059582

data_2216933
_publ_section_title
5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione
_journal_coeditor_code           BT2624
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o99
_journal_page_last               o100
_journal_paper_doi               10.1107/S1600536807059582
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C34 H28 Cl2 N2 O2'
_chemical_formula_moiety         'C34 H28 Cl2 N2 O2'
_chemical_formula_sum            'C34 H28 Cl2 N2 O2'
_chemical_formula_weight         567.48
_chemical_melting_point          188
_chemical_name_systematic
5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 95.765(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6561(5)
_cell_length_b                   13.4732(8)
_cell_length_c                   24.3962(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.63
_cell_measurement_theta_min      10.52
_cell_volume                     2830.8(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXTL/PC (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL/PC (Bruker, 2000)'
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_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 sealed-tube'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5802
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.054P)^2^+1.3189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                3252
_reflns_number_total             4962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2624.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216933
_cod_database_fobs_code          2216933