4-(4-Chlorophenyl)-3-(2,5-dioxo-2,5-dihydropyrrol-1-yl)-1-(4-methoxyphenyl)azetidin-2-one
Ping, Zhang; Na, Liu; Yuan, Li; Acta Crystallographica Section E 62 (2006) o3523–o3524; doi:10.1107/S1600536806028443

data_2209810
_publ_section_title
4-(4-Chlorophenyl)-3-(2,5-dioxo-2,5-dihydropyrrol-1-yl)-1-(4-methoxyphenyl)azetidin-2-one
_journal_coeditor_code           CS2007
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3523
_journal_page_last               o3524
_journal_paper_doi               10.1107/S1600536806028443
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H15 Cl N2 O4'
_chemical_formula_moiety         'C20 H15 Cl N2 O4'
_chemical_formula_sum            'C20 H15 Cl N2 O4'
_chemical_formula_weight         382.79
_chemical_name_systematic
;
4-(4-Chlorophenyl)-3-(2,5-dioxo-2,5-dihydropyrrol-1-yl)-1-(4-
methoxyphenyl)azetidin-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.888(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.344(3)
_cell_length_b                   11.609(3)
_cell_length_c                   13.640(3)
_cell_measurement_reflns_used    1323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.58
_cell_volume                     1800.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_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 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9542
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0178P)^2^+0.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                2008
_reflns_number_total             3173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209810
_cod_database_fobs_code          2209810