3-Phenoxy-1,4-diphenylazetidin-2-one
Mehmet Akkurt; Selvi Karaca; Ali Asghar Jarrahpour; Dariush Khalili; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o866–o868; doi:10.1107/S160053680600314X

data_2208230
_publ_section_title
;
 3-Phenoxy-1,4-diphenylazetidin-2-one
;
_journal_coeditor_code           AC6230
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o866
_journal_page_last               o868
_journal_paper_doi               10.1107/S160053680600314X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H17 N O2'
_chemical_formula_moiety         'C21 H17 N O2'
_chemical_formula_sum            'C21 H17 N O2'
_chemical_formula_weight         315.36
_chemical_name_systematic
;
3-Phenoxy-1,4-diphenylazetidin-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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.815(12)
_cell_angle_beta                 87.578(12)
_cell_angle_gamma                73.355(12)
_cell_formula_units_Z            2
_cell_length_a                   6.0985(9)
_cell_length_b                   9.5020(16)
_cell_length_c                   15.318(2)
_cell_measurement_reflns_used    14524
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.32
_cell_volume                     820.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9578
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'prismatic stick'
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0496P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2112
_reflns_number_total             3689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6230.cif
_cod_data_source_block           I
_cod_database_code               2208230