(<i>S</i>)-4-Benzyl-3-[(<i>R</i>)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
Sato, Shoichi; Yamazaki, Takashi; Shinohara, Noriyasu; Kitazume, Tomoya; Acta Crystallographica Section C 56 (2000) e592–e593; doi:10.1107/S0108270100015717

data_2011651
_publ_section_title
(<i>S</i>)-4-Benzyl-3-[(<i>R</i>)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e592
_journal_page_last               e593
_journal_paper_doi               10.1107/S0108270100015717
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H20 F3 N1 O4'
_chemical_formula_sum            'C21 H20 F3 N O4'
_chemical_formula_weight         407.39
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.115(3)
_cell_length_b                   24.305(3)
_cell_length_c                   6.388(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      14.6
_cell_volume                     2036.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1991)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'MULTAN88 (Debaedemaeker et al., 1985)'
_diffrn_measured_fraction_theta_full .9985
_diffrn_measured_fraction_theta_max .9985
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2716
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        .27
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .110
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .865
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .30
_refine_diff_density_max         .15
_refine_diff_density_min         -.12
_refine_ls_abs_structure_details
;
From the configuration of C14 in the starting material.
;
_refine_ls_extinction_coef       .007(2)
_refine_ls_extinction_method
'Zachariasen (1967), type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.998
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2689
_refine_ls_R_factor_gt           .0483
_refine_ls_shift/su_max          .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00160(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1371
_reflns_number_gt                1619
_reflns_number_total             2641
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            qa0448.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H20 F3 N1 O4'
_cod_database_code               2011651
_cod_database_fobs_code          2011651