(3<i>S</i>,4<i>R</i>)-4-[4-(Benzyloxy)phenyl]-3-(4-fluorophenyl)-1-[(<i>S</i>)-1-(4-methoxyphenyl)ethyl]azetidin-2-one
Wu, Jin-Chang; Sun, Jing-Bo; Xu, Xian-Xiu; Acta Crystallographica Section E 63 (2007) o2844–o2845; doi:10.1107/S160053680702096X

data_2213674
_publ_section_title
(3<i>S</i>,4<i>R</i>)-4-[4-(Benzyloxy)phenyl]-3-(4-fluorophenyl)-1-[(<i>S</i>)-1-(4-methoxyphenyl)ethyl]azetidin-2-one
_journal_coeditor_code           BI2173
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2844
_journal_page_last               o2845
_journal_paper_doi               10.1107/S160053680702096X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H28 F N O3'
_chemical_formula_moiety         'C31 H28 F N O3'
_chemical_formula_sum            'C31 H28 F N O3'
_chemical_formula_weight         481.54
_chemical_name_systematic
;
(3<i>S</i>,4<i>R</i>)-4-[4-(Benzyloxy)phenyl]-3-(4-fluorophenyl)-1-\
[(<i>S</i>)-1-(4-methoxyphenyl)ethyl]azetidin-2-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9709(12)
_cell_length_b                   14.377(3)
_cell_length_c                   14.905(3)
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.71
_cell_measurement_theta_min      3.94
_cell_volume                     1278.1(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \f
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6874
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.136
_refine_ls_abs_structure_details
;
assigned on the basis of unchanging chiral centre
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0774P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                1770
_reflns_number_total             3017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2173.cif
_cod_data_source_block           I
_cod_original_cell_volume        1278.2(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213674
_cod_database_fobs_code          2213674