3-(2,4-Dichlorophenoxy)-1-(4-methoxyphenyl)-4-(3-nitrophenyl)azetidin-2-one
Akkurt, Mehmet; Türktekin, Sevim; Jarrahpour, Aliasghar; Badrabady, Seid Ali Torabi; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o183–; doi:10.1107/S1600536810052645

data_2228840
_publ_section_title
;
 3-(2,4-Dichlorophenoxy)-1-(4-methoxyphenyl)-4-(3-nitrophenyl)azetidin-2-one
;
_journal_coeditor_code           OM2390
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o183
_journal_paper_doi               10.1107/S1600536810052645
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H16 Cl2 N2 O5'
_chemical_formula_moiety         'C22 H16 Cl2 N2 O5'
_chemical_formula_sum            'C22 H16 Cl2 N2 O5'
_chemical_formula_weight         459.27
_chemical_name_systematic
;
3-(2,4-Dichlorophenoxy)-1-(4-methoxyphenyl)-4-(3-nitrophenyl)azetidin-2-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0406(2)
_cell_length_b                   17.8177(5)
_cell_length_c                   25.9964(6)
_cell_measurement_reflns_used    34508
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      1.39
_cell_volume                     4187.57(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38140
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.413
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.339
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0700P)^2^+0.3877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3153
_reflns_number_total             4199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2390.cif
_cod_data_source_block           I
_cod_database_code               2228840
_cod_database_fobs_code          2228840