<i>trans</i>-3-Benzoyl-2-<i>tert</i>-butyl-4-isobutyl-1,3-oxazolidin-5-one
Willis, Anthony C.; Beckwith, Athelstan L. J.; Tozer, Matthew J.; Acta Crystallographica Section C 47 (1991) 2276–2277; doi:10.1107/S0108270191009630

data_2000169
_publ_contact_author
;
      Dr Anthony C. Willis
      Research School of Chemistry
      Australian National University
      GPO Box 4
      Canberra, A.C.T.
      Australia    2601
;
_publ_section_title
;
 <i>trans</i>-3-Benzoyl-2-<i>tert</i>-butyl-4-isobutyl-1,3-oxazolidin-5-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2276
_journal_page_last               2277
_journal_paper_doi               10.1107/S0108270191009630
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C18 H25 N O3'
_chemical_formula_sum            'C18 H25 N O3'
_chemical_formula_weight         303.40
_chemical_name_systematic
trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
_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'
_audit_creation_method           'from xtal archive file using CIFIO'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.959(1)
_cell_length_b                   14.956(1)
_cell_length_c                   19.737(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      25
_cell_volume                     1759.0(3)
_computing_cell_refinement       'LATCON (Xtal: Schwarzenback & King)'
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction        'pwredu (McLaughlin) ADDREF SORTRF (Xtal)'
_computing_publication_material  'BONDLA CIFIO (Xtal: Hall)'
_computing_structure_refinement  'SHELX76 (Sheldrick) CRYLSQ (Xtal: Olthof)'
_computing_structure_solution    'SHELXS86 (Sheldrick)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1592
_diffrn_reflns_theta_max         61.97
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  .824
_exptl_absorpt_correction_T_min  .933
_exptl_absorpt_correction_type   'shelx76 gaussian'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .131
_refine_diff_density_min         -.108
_refine_ls_abs_structure_details
;
 The absolute configuration was assigned to agree with the known
 chirality at C3 arising from its precursor l-leucine.
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       351E1(4)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.462
_refine_ls_goodness_of_fit_obs   1.515
_refine_ls_hydrogen_treatment    'refxyz except H332B noref'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         .535
_refine_ls_shift/esd_mean        .044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          1408
_reflns_number_total             1592
_reflns_observed_criterion       'refl observed if F > 6.0 sigma(F)'
_cod_data_source_file            hl0007.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/(\s^2^(F)+0.0004F^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w = 1/(\s^2^(F)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2000169