4-[4-(4-Chlorobenzoyl)-2,3-diphenylisoxazolidin-5-yl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
Suhitha, Sivasubramanian; Srinivasan, Thothadri; Prasanna, Ramanathan; Raghunathan, Raghavachary; Velmurugan, Devadasan; Acta Crystallographica Section E 68 (2012) o2914–; doi:10.1107/S1600536812038123

data_2236119
_publ_section_title
;
 4-[4-(4-Chlorobenzoyl)-2,3-diphenylisoxazolidin-5-yl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
;
_journal_coeditor_code           BT6829
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2914
_journal_paper_doi               10.1107/S1600536812038123
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H31 Cl N2 O4'
_chemical_formula_moiety         'C38 H31 Cl N2 O4'
_chemical_formula_sum            'C38 H31 Cl N2 O4'
_chemical_formula_weight         615.10
_chemical_name_systematic
;
4-[4-(4-Chlorobenzoyl)-2,3-diphenylisoxazolidin-5-yl]-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                 98.150(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1221(10)
_cell_length_b                   17.4890(17)
_cell_length_c                   17.7421(18)
_cell_measurement_reflns_used    7716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.64
_cell_volume                     3109.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23486
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0566P)^2^+0.7516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3214
_reflns_number_total             5491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6829.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236119
_cod_database_fobs_code          2236119