#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006334
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  895
_journal_page_last  897
_publ_section_title
;
2-Oxazolidinone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
 'Wouters, Johan'
 'Ooms, Frederic'
 'Durant, Francois'
_chemical_name_common  oxazolidinone
_chemical_formula_sum  'C3 H5 N O2'
_chemical_formula_weight  87.08
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  7.3180(15)
_cell_length_b  5.6730(11)
_cell_length_c  9.989(2)
_cell_angle_alpha  90.00
_cell_angle_beta  110.79(3)
_cell_angle_gamma  90.00
_cell_volume  387.70(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.492
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0390
_refine_ls_wR_factor_obs   .0995
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 N  .3559(2)  -.1725(2)  .57370(10)
  .0469(4) Uani d . 1 . N
 O1  .16090(10)
   .0954(2)  .43782(8)  .0461(4) Uani d . 1 . O
 O2  .3471(2)  .2011(2)  .65960(10)
  .0608(4) Uani d . 1 . O
 C1  .2481(2)  -.3047(2)  .44700(10)
   .0512(4) Uani d . 1 . C
 C2  .1400(2)  -.1082(2)  .34740(10)
   .0464(4) Uani d . 1 . C
 C3  .2960(2)  .0492(2)  .56750(10)
  .0393(4) Uani d . 1 . C
 H  .439(2) -.227(4) .6537(18)  .061(4) Uiso d . 1 . H
 H1A  .152(3) -.414(4) .470(2) .081(6) Uiso d . 1 . H
 H1B  .335(3) -.388(4) .411(2) .079(6) Uiso d . 1 . H
 H2A  .208(3) -.068(3) .276(2) .070(5) Uiso d . 1 . H
 H2B  .006(3) -.138(3) .304(2) .070(5) Uiso d . 1 . H
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
 N  .0508(6)  .0420(7)  .0349(6)  .0064(4)  -.0006(5)  .0045(4)
 O1  .0532(6)  .0359(6)  .0353(5)  .0048(3)  -.0016(4)  -.0008(3)
 O2  .0681(7)  .0548(7)  .0429(6)  .0001(4)  -.0009(5)  -.0162(4)
 C1  .0633(9)  .0369(7)  .0437(8)  .0009(6)  .0070(6)  -.0022(5)
 C2  .0515(7)  .0427(7)  .0340(6)  .0007(5)  .0016(5)  -.0050(5)
 C3  .0397(6)  .0404(7)  .0311(6)  -.0020(4)  .0042(4)  -.0008(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 N C3 . 1.326(2) yes
 N C1 . 1.441(2) yes
 O1 C3 . 1.347(2) yes
 O1 C2 . 1.440(2) yes
 O2 C3 . 1.219(2) yes
 C1 C2 . 1.516(2) yes
_cod_database_code 2006334