#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004766.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_2004766
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     895
_journal_page_last     899
_publ_section_title
;
Two Diastereomers of Benzylidene-D-erythronolactone
Dedicated to Professor Dr H.-D. Scharf on the occasion of his 65th
birthday.
;
_chemical_formula_sum     'C11 H10 O4'
_chemical_formula_weight     206.2
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     5.9380(10)
_cell_length_b     10.206(2)
_cell_length_c     16.447(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     996.7
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.374
_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
O(1)  .4717(3)  .5770(2)  .6361(2)  .0658(9)
O(3)  .6900(4)  .5792(2)  .5245(2)  .0770(10)
O(5)  .6439(4)  .2966(2)  .6254(2)  .0760(10)
O(9)  .9182(4)  .3237(2)  .5348(2)  .1060(10)
C(2)  .5684(6)  .6621(3)  .5783(2)  .0630(10)
C(4)  .7342(6)  .3529(3)  .5608(3)  .065(2)
C(6)  .4171(6)  .3442(3)  .6389(2)  .0740(10)
C(7)  .3979(5)  .4662(3)  .5898(2)  .0650(10)
C(8)  .5790(5)  .4548(3)  .5264(2)  .0630(10)
C(10)  .7204(5)  .7580(3)  .6186(2)  .0550(10)
C(11)  .6639(6)  .8893(3)  .6233(2)  .0710(10)
C(12)  .8095(8)  .9770(3)  .6630(3)  .087(2)
C(13) 1.0049(7)  .9325(4)  .6966(3)  .086(2)
C(14) 1.0598(6)  .8037(3)  .6913(2)  .0780(10)
C(15)  .9234(6)  .7161(3)  .6534(2)  .0630(10)
H(2)  .4464  .7141  .5485  .104
H(61)  .2990  .2774  .6208  .112
H(62)  .3861  .3646  .6979  .063
H(7)  .2411  .4749  .5671  .085
H(8)  .5159  .4325  .4694  .108
H(11)  .5133  .9209  .5997  .098
H(12)  .7958 1.0682  .6718  .115
H(13) 1.1022  .9989  .7250  .145
H(14) 1.2027  .7715  .7189  .120
H(15)  .9528  .6136  .6460  .090