4-[Bis(2-methyl-1<i>H</i>-indol-3-yl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
S. Selvanayagam; D. Velmurugan; K. Ravikumar; B. Sridhar; E. Ramesh; Acta Crystallographica Section E 61 (2005) o3386–o3388; doi:10.1107/S1600536805029557

data_2206884
_publ_section_title
4-[Bis(2-methyl-1<i>H</i>-indol-3-yl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
_journal_coeditor_code           BT6740
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3386
_journal_page_last               o3388
_journal_paper_doi               10.1107/S1600536805029557
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C35 H31 N3 O2'
_chemical_formula_moiety         'C35 H31 N3 O2'
_chemical_formula_sum            'C35 H31 N3 O2'
_chemical_formula_weight         525.63
_chemical_name_systematic
;
4-[Bis(2-methyl-1H-indol-3-yl)methyl]-1-(4-methoxyphenyl)-3-phenylazetidin-
2-one
;
_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                 91.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9751(7)
_cell_length_b                   13.4815(8)
_cell_length_c                   17.2114(11)
_cell_measurement_reflns_used    11212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.18
_cell_volume                     2777.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31001
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0492
_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^)+(0.08P)^2^+0.5932P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5325
_reflns_number_total             6519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6740.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206884
_cod_database_fobs_code          2206884