(–)-(4<i>R</i>,5<i>S</i>)-4-Methyl-3-[2(<i>S</i>)-phenoxypropionyl]-5-phenyloxazolidin-2-one
Chavda, Sameer; Eames, Jason; Motevalli, Majid; Malatesti, Nela; Acta Crystallographica Section E 62 (2006) o4043–o4045; doi:10.1107/S1600536806031850

data_2210087
_publ_section_title
(--)-(4<i>R</i>,5<i>S</i>)-4-Methyl-3-[2(<i>S</i>)-phenoxypropionyl]-5-phenyloxazolidin-2-one
_journal_coeditor_code           BI2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4043
_journal_page_last               o4045
_journal_paper_doi               10.1107/S1600536806031850
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H19 N O4'
_chemical_formula_moiety         'C19 H19 N O4'
_chemical_formula_sum            'C19 H19 N O4'
_chemical_formula_weight         325.35
_chemical_name_systematic
;
(-)-(4<i>R</i>,5<i>S</i>)-4-Methyl-3-[2(<i>S</i>)-phenoxypropionyl]-
5-phenyloxazolidin-2-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.96(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.268(7)
_cell_length_b                   10.493(5)
_cell_length_c                   15.008(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      9.3
_cell_volume                     1729.3(17)
_computing_cell_refinement       'CAD-4/PC Software'
_computing_data_collection       'CAD-4/PC Software (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8490
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.144
_refine_ls_abs_structure_details
;
assigned on the basis of known starting material
;
_refine_ls_extinction_coef       0.0167(13)
_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   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0293P)^2^+0.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                2662
_reflns_number_total             3223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2210087
_cod_database_fobs_code          2210087