4'-(4-Chlorophenyl)-2'-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-2-phenyl-spiro[1,3-oxazole-4(5<i>H</i>),3'-pyrrolidin]-5-one
A. Subbiahpandi; D. Velmurugan; K. Ravikumar; N. Arumugam; R. Raghunathan; Acta Crystallographica Section E 62 (2006) o4166–o4168; doi:10.1107/S1600536806033940

data_2210415
_publ_section_title
4'-(4-Chlorophenyl)-2'-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-1'-methyl-2-phenyl-spiro[1,3-oxazole-4(5<i>H</i>),3'-pyrrolidin]-5-one
_journal_coeditor_code           WN2057
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4166
_journal_page_last               o4168
_journal_paper_doi               10.1107/S1600536806033940
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C35 H30 Cl N3 O4'
_chemical_formula_moiety         'C35 H30 Cl N3 O4'
_chemical_formula_sum            'C35 H30 Cl N3 O4'
_chemical_formula_weight         592.07
_chemical_name_systematic
;
4'-(4-Chlorophenyl)-2'-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-
2-yl]-1'-methyl-2-phenyl-spiro[1,3-oxazole-4(5H),3'-pyrrolidin]-5-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.751(2)
_cell_angle_beta                 94.976(2)
_cell_angle_gamma                98.865(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0409(10)
_cell_length_b                   13.2335(13)
_cell_length_c                   13.4951(13)
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.43
_cell_volume                     1542.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_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 0.895
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0589
_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^)+(0.15P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                4825
_reflns_number_total             6680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2057.cif
_cod_data_source_block           I
_cod_database_code               2210415
_cod_database_fobs_code          2210415