Methyl 2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate
Gültekin, Zeynep; Civan, Mehmet; Frey, Wolfgang; Hökelek, Tuncer; Acta Crystallographica Section E 70 (2014) o728–o729; doi:10.1107/S1600536814012161

data_2239613
_publ_section_title
;
 Methyl
 2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate
;
_journal_coeditor_code           XU5792
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o728
_journal_page_last               o729
_journal_paper_doi               10.1107/S1600536814012161
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H19 N O5 S'
_chemical_formula_moiety         'C18 H19 N O5 S'
_chemical_formula_sum            'C18 H19 N O5 S'
_chemical_formula_weight         361.40
_chemical_name_systematic
;
Methyl
2-[(3<i>RS</i>,4<i>RS</i>)-3-phenyl-4-(phenylsulfonyl)isoxazolidin-2-yl]acetate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.362(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2346(2)
_cell_length_b                   15.1469(5)
_cell_length_c                   13.7410(4)
_cell_measurement_reflns_used    4839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.03
_cell_volume                     1667.50(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34342
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.318
_refine_ls_extinction_coef       0.0182(13)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.6732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                4839
_reflns_number_total             5105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5792sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1667.50(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239613
_cod_database_fobs_code          2239613