Crystal structure of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Jarrahpour, Aliasghar; Shafie, Habib Allah; Çelik, Ömer; Acta Crystallographica Section E 71 (2015) o12–o13; doi:10.1107/S2056989014025833

data_2240717
_publ_section_title
;
 Crystal structure of
 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
;
_journal_coeditor_code           SU5026
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o12
_journal_page_last               o13
_journal_paper_doi               10.1107/S2056989014025833
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H18 N2 O5'
_chemical_formula_moiety         'C22 H18 N2 O5'
_chemical_formula_sum            'C22 H18 N2 O5'
_chemical_formula_weight         390.38
_chemical_name_systematic
;
1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                66.9570(10)
_cell_angle_beta                 70.1050(10)
_cell_angle_gamma                65.9730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8044(3)
_cell_length_b                   10.6483(3)
_cell_length_c                   11.1573(3)
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.19
_cell_volume                     956.06(5)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16870
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.2069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2860
_reflns_number_total             3586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5026sup1.cif
_cod_data_source_block           I
_cod_database_code               2240717
_cod_database_fobs_code          2240717