#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005008.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_2005008
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1473
_journal_page_last    	1479
_publ_section_title
;
One Bicyclic \b-Lactam  and Two Bicyclic \g-Lactam Compounds
;
_chemical_formula_moiety    	'C13 H19 N O3'
_chemical_formula_sum    	'C13 H19 N O3'
_chemical_formula_weight    	237.28
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a    	10.5793(5)
_cell_length_b    	13.5240(8)
_cell_length_c    	10.4365(6)
_cell_angle_alpha    	90
_cell_angle_beta    	118.305(5)
_cell_angle_gamma    	90
_cell_volume    	1314.7(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.199
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .2351(2) .6031(1) .5360(2) .0510(9)
C2 .2827(2) .5047(2) .5960(2) .045(1)
C3 .2529(2) .4262(2) .4781(2) .049(1)
C4 .0906(3) .4202(2) .3685(3) .071(1)
C5 .0435(3) .4894(3) .2388(3) .086(2)
C6 .0502(3) .5988(2) .2740(3) .083(2)
C7 .1971(3) .6366(2) .3877(2) .061(1)
C8 .2004(3) .7505(2) .4060(3) .085(2)
C9 .1778(3) .7687(2) .5364(3) .080(2)
C10 .2312(3) .6752(2) .6236(3) .062(1)
C11 .4418(2) .5068(2) .7031(2) .045(1)
C12 .6215(3) .4396(2) .9217(3) .079(2)
C13 .3077(3) .3267(2) .5479(2) .061(1)
C14 .4044(4) .2770(2) .5327(3) .082(2)
O1 .2652(2) .6629(1) .7520(2) .087(1)
O2 .5299(2) .5499(1) .6832(2) .0625(9)
O3 .4716(2) .4521(1) .8197(2) .0578(8)
H2 .22864 .48466 .65096 .10000
H3 .30609 .44587 .42318 .10000
H41 .06557 .34944 .33227 .10000
H42 .03352 .43716 .42050 .10000
H51 .11020 .47759 .19460 .10000
H52 -.05651 .47147 .16221 .10000
H61 .01614 .63849 .18153 .10000
H62 -.02056 .61128 .31277 .10000
H7 .27362 .61411 .36032 .10000
H81 .29643 .77958 .42209 .10000
H82 .12328 .78351 .31488 .10000
H91 .23340 .82884 .59538 .10000
H92 .07305 .78083 .50695 .10000
H121 .67160 .40826 .86988 .10000
H122 .66614 .50692 .95733 .10000
H123 .64689 .39845 1.01074 .10000
H13 .26738 .29682 .61034 .10000
H141 .44281 .21037 .57929 .10000
H142 .44751 .30532 .47116 .10000
_cod_database_code 2005008