(–)-(4<i>R</i>,5<i>S</i>)-4-Methyl-3-[2(<i>R</i>)-(4-methylphenyl)propionyl]-5-phenyloxazolidin-2-one
Chavda, Sameer; Eames, Jason; Flinn, Anthony; Motevalli, Majid; Malatesti, Nela; Acta Crystallographica Section E 62 (2006) o4037–o4038; doi:10.1107/S1600536806031825

data_2210084
_publ_section_title
(--)-(4<i>R</i>,5<i>S</i>)-4-Methyl-3-[2(<i>R</i>)-(4-methylphenyl)propionyl]-5-phenyloxazolidin-2-one
_journal_coeditor_code           BI2030
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4037
_journal_page_last               o4038
_journal_paper_doi               10.1107/S1600536806031825
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H21 N O3'
_chemical_formula_moiety         'C20 H21 N O3'
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_chemical_name_systematic
;
(-)-(4<i>R</i>,5<i>S</i>)-4-Methyl-3-[2(<i>R</i>)-(4-methylphenyl)propionyl]-
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                 102.95(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.066(8)
_cell_length_b                   9.509(8)
_cell_length_c                   7.201(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      9.4
_cell_volume                     871.9(10)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1743
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details
;
assigned on the basis of known starting material
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0322
_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^)+(0.04P)^2^+0.0761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                1417
_reflns_number_total             1630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2210084
_cod_database_fobs_code          2210084