(3<i>R</i>,4<i>S</i>)-1-(4-Methoxyphenyl)-2-oxo-4-(3-vinylphenyl)azetidin-3-yl acetate
Hao, Xiao-Dong; Xie, Cheng; Hao, Yun-Peng; Chang, Jun; Sun, Xun; Acta Crystallographica Section E 69 (2013) o601–; doi:10.1107/S1600536813007897

data_2237670
_publ_section_title
;
 (3<i>R</i>,4<i>S</i>)-1-(4-Methoxyphenyl)-2-oxo-4-(3-vinylphenyl)azetidin-3-yl
 acetate
;
_journal_coeditor_code           MW2104
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o601
_journal_paper_doi               10.1107/S1600536813007897
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H19 N O4'
_chemical_formula_moiety         'C20 H19 N O4'
_chemical_formula_sum            'C20 H19 N O4'
_chemical_formula_weight         337.36
_chemical_name_systematic
'(3<i>R</i>,4<i>S</i>)-1-(4-Methoxyphenyl)-2-oxo-4-(3-vinylphenyl)azetidin-3-yl acetate'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 124.3090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7448(4)
_cell_length_b                   6.39300(10)
_cell_length_c                   15.7434(3)
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      65.96
_cell_measurement_theta_min      3.40
_cell_volume                     1724.64(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      124(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6072
_diffrn_reflns_theta_full        66.25
_diffrn_reflns_theta_max         66.25
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details 'Flack (1983), 730 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.3527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2330
_reflns_number_total             2374
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        1724.64(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2237670
_cod_database_fobs_code          2237670