1'-Methyl-4'-(1-naphthyl)-3''-(1-naphthylmethylene)acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-2,2''-dione
S. Athimoolam; V. Anu Radha; S. Asath Bahadur; R. Ranjith Kumar; S. Perumal; Acta Crystallographica Section E 64 (2008) o95–o96; doi:10.1107/S1600536807061387

data_2217307
_publ_section_title
1'-Methyl-4'-(1-naphthyl)-3''-(1-naphthylmethylene)acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-2,2''-dione
_journal_coeditor_code           SJ2436
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o95
_journal_page_last               o96
_journal_paper_doi               10.1107/S1600536807061387
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C42 H33 N O2'
_chemical_formula_moiety         'C42 H33 N O2'
_chemical_formula_sum            'C42 H33 N O2'
_chemical_formula_weight         583.69
_chemical_name_systematic
1'-Methyl-4'-(1-naphthyl)-3''-(1-naphthylmethylene)acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-1''-cyclohexane-2,2''-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           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 90.728(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4398(8)
_cell_length_b                   17.3501(11)
_cell_length_c                   14.4685(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.57
_cell_measurement_theta_min      9.37
_cell_volume                     3122.5(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6169
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9431
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0776P)^2^+0.7574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                3098
_reflns_number_total             5489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2436.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217307
_cod_database_fobs_code          2217307