C

data_mumbo_jumbo

_audit_creation_date               91-03-20  
_audit_creation_method             from_xtal_archive_file_using_CIFIO
_audit_update_record
; 91-04-09           text and data added by Tony Willis.
  91-04-15           rec'd by co-editor with diagram as manuscript HL7.
  91-04-17           adjustments based on first referees report.
  91-04-18           adjustments based on second referee's report.
; _dummy_test 'will it work here'

_chemical_name_systematic
              trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
_chemical_formula_moiety            'C18 H25 N O3'
_chemical_formula_sum               'C18 H25 N O3'
_chemical_formula_weight            303.40
_chemical_melting_point             ?

####_cell_length_a                     5.959(1)
_cell_length_b                     14.956(1)
_cell_length_c                     19.737(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1759.0(3)
_cell_formula_units_Z              4
_cell_measurement_temperature      293
_cell_measurement_reflns_used       25
_cell_measurement_theta_min         25
_cell_measurement_theta_max         31

_symmetry_cell_setting             orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall    P_2ac_2ab

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_REAL     #<< capitals to test case insensitivity
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  S  0  6  3.19E-1  .557  Int_Tab_Vol_III_p202_Tab._3.3.1a
  O  0  6  .047  .032  Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
  C  0  20  .017  9E-2  Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
  RU  0  1  -.105   3.296  Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
  s  .20200  .79800  .91667  .030(3)  Uij  ?  ?  s
  o  .49800  .49800  .66667  .02520  Uiso  ?  ?  o
  c1  .48800  .09600  .03800  .03170  Uiso  ?  ?  c

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  s  .035(4)  .025(3)  .025(3)  .013(1)  .00000  .00000  s


loop_ _blat1 _blat2 1 2 3 4 5 6 a b c d 7 8 9 0


data_publication


loop_
_publ_author_name                                                      #ActaC
_publ_author_address                                                   #ActaC

  'Furber, Mark'
;
Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia    2601
;
  'Mander, Lewis N.'
;
Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia    2601
;
  'Patrick, Graham L.'
;
Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia    2601
;
  'Willis, Anthony C.'
;
Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia    2601
;






