(3<i>R</i>*,4<i>R</i>*)-1-(4-Chlorophenyl)-4-[2-hydroxy-3-(morpholinomethyl)phenyl]-3-phenoxyazetidin-2-one
Akkurt, Mehmet; Jarrahpour, Aliasghar; Sharghi, Hashem; Badrabady, Seid Ali Torabi; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o325–; doi:10.1107/S1600536811000675

data_2229066
_publ_section_title
;
 (3<i>R</i>*,4<i>R</i>*)-1-(4-Chlorophenyl)-4-[2-hydroxy-3-(morpholinomethyl)phenyl]-3-phenoxyazetidin-2-one
;
_journal_coeditor_code           HB5782
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o325
_journal_paper_doi               10.1107/S1600536811000675
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H25 Cl N2 O4'
_chemical_formula_moiety         'C26 H25 Cl N2 O4'
_chemical_formula_sum            'C26 H25 Cl N2 O4'
_chemical_formula_weight         464.93
_chemical_name_systematic
;
(3<i>R</i>*,4<i>R</i>*)-1-(4-Chlorophenyl)-4-[2-hydroxy-3-
(morpholinomethyl)phenyl]-3-phenoxyazetidin-2-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 123.043(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6418(18)
_cell_length_b                   6.7166(3)
_cell_length_c                   28.5708(15)
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      1.37
_cell_volume                     4768.2(5)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1589
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16824
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_gt           0.0870
_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^)+(0.0198P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                1712
_reflns_number_total             4707
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5782.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229066
_cod_database_fobs_code          2229066