4-[3-Benzoyl-4-(4-chlorophenyl)-1-methylpyrrolidin-2-yl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
S. Selvanayagam; D. Velmurugan; K. Ravikumar; E. Ramesh; Acta Crystallographica Section E 61 (2005) o3696–o3698; doi:10.1107/S1600536805032538

data_2207151
_publ_section_title
4-[3-Benzoyl-4-(4-chlorophenyl)-1-methylpyrrolidin-2-yl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
_journal_coeditor_code           BT6756
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3696
_journal_page_last               o3698
_journal_paper_doi               10.1107/S1600536805032538
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H31 Cl N2 O3'
_chemical_formula_moiety         'C34 H31 Cl N2 O3'
_chemical_formula_sum            'C34 H31 Cl N2 O3'
_chemical_formula_weight         551.06
_chemical_name_systematic
;
4-[3-Benzoyl-4-(4-chlorophenyl)-1-methylpyrrolidin-2-yl]-1-(4-methoxyphenyl)-
3-phenylazetidine-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                 103.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3180(8)
_cell_length_b                   11.6376(8)
_cell_length_c                   23.0980(16)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.28
_cell_volume                     2964.4(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'Bruker SMART APEX area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0679P)^2^+0.61P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                4748
_reflns_number_total             6766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6756.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207151
_cod_database_fobs_code          2207151