1'-Benzyl-1-(2,4-dimethoxyphenyl)-3-phenoxyspiro[azetidine-2,3'(3<i>H</i>)-indole]-2',4(1<i>H</i>)-dione
Şerife Pınar; Mehmet Akkurt; Ali Asghar Jarrahpour; Dariush Khalili; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o804–o806; doi:10.1107/S1600536806002595

data_2208188
_publ_section_title
1'-Benzyl-1-(2,4-dimethoxyphenyl)-3-phenoxyspiro[azetidine-2,3'(3<i>H</i>)-indole]-2',4(1<i>H</i>)-dione
_journal_coeditor_code           TK6308
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o804
_journal_page_last               o806
_journal_paper_doi               10.1107/S1600536806002595
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C31 H26 N2 O5'
_chemical_formula_moiety         'C31 H26 N2 O5'
_chemical_formula_sum            'C31 H26 N2 O5'
_chemical_formula_weight         506.54
_chemical_name_systematic
;
1'-Benzyl-1-(2,4-dimethoxyphenyl)-3-phenoxyspiro[azetidine-2,3'(3H)-
indole]-2',4(1H)-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
_cell_angle_alpha                90
_cell_angle_beta                 106.838(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3547(7)
_cell_length_b                   10.0777(5)
_cell_length_c                   28.193(2)
_cell_measurement_reflns_used    29809
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.5
_cell_volume                     2543.9(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26901
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.038
_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^)+(0.0537P)^2^+0.2246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                3963
_reflns_number_total             4995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6308.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208188