#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004966.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_2004966
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1456
_journal_page_last     1458
_publ_section_title
;
A Lactone Derived from an Amino Acid with a Cyclohexyl Skeleton:
(1S,6R,9S)-6-Benzamido-9-hydroxymethyl-8-oxabicyclo[4.3.0]non-3-en-7-one
;
_chemical_formula_sum     'C16 H17 N O4'
_chemical_formula_weight     287.31
_symmetry_cell_setting    'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_symmetry_space_group_name_H-M     'P 21'
_cell_length_a     6.8840(10)
_cell_length_b     8.809(2)
_cell_length_c     12.170(2)
_cell_angle_alpha     90
_cell_angle_beta     91.99(3)
_cell_angle_gamma     90
_cell_volume     737.6(2)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.294
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1 -0.1279(4)  .0859  .4901(2)  .0732(10)
O2 1  .1751(3)  .0775(5)  .5609(2)  .0470(7)
O3 1  .4391(3)  .3397(5)  .6391(2)  .0421(6)
H' 1  .3244(3)  .3471(5)  .6791(2)  .065(3)
O4 1 -0.1159(3)  -.0561(5)  .2568(2)  .0527(7)
N 1  .1950(4)  .0000(6)  .3125(2)  .0373(7)
H 1  .3168(4)  -.0420(6)  .3199(2)  .065(3)
C1 1  .1505(5)  .1420(6)  .3727(3)  .0359(8)
C2 1  .0437(5)  .1009(6)  .4767(3)  .0446(9)
C3 1  .3745(5)  .1121(6)  .5268(3)  .0388(8)
H3 1  .4336(5)  .0175(6)  .5010(3)  .065(3)
C4 1  .3386(4)  .2095(6)  .4251(2)  .0338(7)
H4 1  .2938(4)  .3135(6)  .4591(2)  .065(3)
C5 1  .4956(5)  .2326(7)  .3408(3)  .0447(9)
H5A 1  .6094(5)  .2954(7)  .3778(3)  .065(3)
H5B 1  .5544(5)  .1297(7)  .3219(3)  .065(3)
C6 1  .4042(6)  .3085(6)  .2409(3)  .0584(12)
H6 1  .4929(6)  .3402(6)  .1807(3)  .065(3)
C7 1  .2139(7)  .3215(7)  .2218(3)  .0613(11)
H7 1  .1706(7)  .3722(7)  .1607(3)  .065(3)
C8 1  .0581(5)  .2596(7)  .2954(3)  .0501(10)
H8A 1  -.0047(5)  .3408(7)  .3402(3)  .065(3)
H8B 1  -.0398(5)  .2159(7)  .2402(3)  .065(3)
C9 1  .4863(5)  .1843(7)  .6229(3)  .0453(9)
H9A 1  .6205(5)  .1748(7)  .6156(3)  .065(3)
H9B 1  .4487(5)  .1254(7)  .6928(3)  .065(3)
C10 1  .0614(5)  -.0775(6)  .2501(3)  .0391(8)
C11 1  .1356(5) -0.1847(6)  .1650(2)  .0425(8)
C12 1  .0046(6) -0.2858(7)  .1164(3)  .0625(11)
H12 1 -0.1197(6) -0.2946(7)  .1448(3)  .065(3)
C13 1  .0600(10) -0.3764(7)  .0296(4)  .085(2)
H13 1  -.0312(10) -0.4507(7)  .0031(4)  .065(3)
C14 1  .2418(10) -0.3702(8)  -.0085(4)  .090(2)
H14 1  .2804(10) -0.4361(8)  -.0727(4)  .065(3)
C15 1  .3724(8) -0.2712(9)  .0384(3)  .080(2)
H15 1  .4936(8) -0.2730(9)  .0150(3)  .065(3)
C16 1  .3221(6) -0.1757(7)  .1248(3)  .0566(11)
H16 1  .4082(6) -0.1044(7)  .1660(3)  .065(3)