#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005042.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_2005042
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1558
_journal_page_last     1563
_publ_section_title
;
1-O-Benzyl-\b-L-arabinopyranose,
1-O-Benzyl-3,4-O-isopropylidene-\b-L-arabinopyranose and
1-O-Benzyl-2-O-benzoyl-3,4-O-isopropylidene-\b-L-arabinopyranose
;
_chemical_formula_sum     'C12 H16 O5'
_chemical_formula_weight     240.25
_symmetry_cell_setting     'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     5.858(3)
_cell_length_b     8.171(3)
_cell_length_c     24.367(7)
_cell_angle_alpha   90.
_cell_angle_beta   90.
_cell_angle_gamma   90.
_cell_volume     1166.3(8)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.368(2)
_exptl_crystal_density_meas     1.36
_cell_measurement_temperature     293.0(10)
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  .6517(3)  .32063(17)  .84688(6)  .0420(4)
O2 1  .6907(3)  .36386(15)  .73264(5)  .0381(3)
O3 1 1.0207(3)  .6148(2)  .74038(5)  .0397(4)
O4 1  .7550(3)  .84430(17)  .79944(6)  .0390(3)
O5 1  .4965(3)  .58389(16)  .85563(5)  .0406(4)
C1 1  .5297(3)  .4467(3)  .82090(7)  .0348(4)
C2 1  .6640(3)  .49652(19)  .76989(6)  .0295(4)
C3 1  .8941(3)  .5648(2)  .78731(7)  .0302(4)
C4 1  .8578(3)  .7083(3)  .82668(6)  .0330(4)
C5 1  .7081(4)  .6535(3)  .87425(7)  .0416(5)
C10 1  .5242(4)  .2369(3)  .88786(10)  .0546(6)
C11 1  .6816(4)  .1360(3)  .92324(7)  .0429(5)
C12 1  .8928(4)  .0853(3)  .90477(8)  .0460(5)
C13 1 1.0273(5)  -.0165(4)  .93702(10)  .0577(6)
C14 1  .9517(6)  -.0669(4)  .98768(11)  .0700(8)
C15 1  .7428(6)  -.0138(4) 1.00711(9)  .0685(8)
C16 1  .6084(5)  .0869(4)  .97528(9)  .0569(6)
H1 1  .3804  .4045  .8095  .055(7)
H2 1  .5793  .5836  .7512  .031(5)
H3 1  .9795  .4789  .8064  .028(5)
H4 1 1.0064  .7424  .8412  .035(6)
H51 1  .7899  .5730  .8959  .048(7)
H52 1  .6760  .7467  .8977  .046(7)
H101 1  .4123  .1662  .8706  .086(11)
H102 1  .4434  .3155  .9105  .071(9)
H12 1  .9452  .1194  .8706  .053(7)
H13 1 1.1692 -0.0506  .9243  .077(10)
H14 1 1.0410 -0.1367 1.0088  .101(12)
H15 1  .6929 -0.0461 1.0417  .083(11)
H16 1  .4680  .1225  .9885  .082(11)
H20 1  .792(9)  .281(5)  .7470(15)  .118(14)
H30 1 1.078(7)  .524(5)  .7222(13)  .093(12)
H40 1  .632(8)  .840(5)  .7968(15)  .097(14)
_cod_database_code 2005042