#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202141.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_2202141
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o158
_journal_page_last  o160
_publ_section_title
;
1'-Deoxy-1'-hydroxymethyl-1,2'-O-isopropylidene-\b-D-arabinofuranose
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Bogdan Doboszewski'
  'Alexander Y. Nazarenko'
_chemical_formula_moiety  'C9 H16 O5'
_chemical_formula_sum  'C9 H16 O5'
_chemical_formula_iupac  'C9 H16 O5'
_chemical_formula_weight  204.22
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.227(5)
_cell_length_b  9.817(8)
_cell_length_c  8.292(5)
_cell_angle_alpha  90.00
_cell_angle_beta  102.56(5)
_cell_angle_gamma  90.00
_cell_volume  494.8(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.371
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.9599(3) 0.37827(19) 0.6661(2) 0.0444(5) Uani d . 1 . . O
  O2 0.6509(3) 0.2918(2) 0.33347(19) 0.0443(5) Uani d . 1 . . O
  H2B 0.5661 0.2373 0.2777 0.053 Uiso calc R 1 . . H
  O3 1.0429(2) 0.14562(18) 0.91387(18) 0.0374(4) Uani d . 1 . . O
  O4 0.7019(2) 0.13557(16) 0.73154(18) 0.0340(4) Uani d . 1 . . O
  O5 0.6728(3) 0.59401(19) 0.7728(2) 0.0485(5) Uani d . 1 . . O
  H5B 0.7633 0.5951 0.8610 0.058 Uiso calc R 1 . . H
  C1 1.1580(4) 0.1771(3) 0.7875(3) 0.0393(6) Uani d . 1 . . C
  H1A 1.2242 0.0946 0.7560 0.047 Uiso calc R 1 . . H
  H1B 1.2755 0.2408 0.8307 0.047 Uiso calc R 1 . . H
  C2 1.0080(4) 0.2385(3) 0.6358(3) 0.0340(5) Uani d . 1 . . C
  H2 1.0806 0.2339 0.5423 0.041 Uiso calc R 1 . . H
  C3 0.7855(4) 0.1680(2) 0.5896(3) 0.0313(5) Uani d . 1 . . C
  H3 0.7884 0.0886 0.5185 0.038 Uiso calc R 1 . . H
  C4 0.6365(4) 0.2807(3) 0.5015(3) 0.0328(5) Uani d . 1 . . C
  H4 0.4839 0.2670 0.5112 0.039 Uiso calc R 1 . . H
  C5 0.7341(4) 0.4094(2) 0.5932(3) 0.0330(5) Uani d . 1 . . C
  H5A 0.7300 0.4831 0.5128 0.040 Uiso calc R 1 . . H
  C6 0.6184(4) 0.4567(3) 0.7258(3) 0.0407(6) Uani d . 1 . . C
  H6A 0.4605 0.4492 0.6852 0.049 Uiso calc R 1 . . H
  H6B 0.6598 0.3982 0.8218 0.049 Uiso calc R 1 . . H
  C7 0.8488(4) 0.0640(3) 0.8591(3) 0.0358(6) Uani d . 1 . . C
  C8 0.7361(5) 0.0589(4) 1.0017(3) 0.0583(9) Uani d . 1 . . C
  H8A 0.7070 0.1499 1.0335 0.070 Uiso calc R 1 . . H
  H8B 0.8293 0.0134 1.0933 0.070 Uiso calc R 1 . . H
  H8C 0.5999 0.0101 0.9695 0.070 Uiso calc R 1 . . H
  C9 0.9057(5) -0.0757(3) 0.8030(4) 0.0533(7) Uani d . 1 . . C
  H9A 0.7729 -0.1262 0.7625 0.064 Uiso calc R 1 . . H
  H9B 0.9952 -0.1234 0.8945 0.064 Uiso calc R 1 . . H
  H9C 0.9851 -0.0662 0.7165 0.064 Uiso calc R 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
  O1 0.0319(8) 0.0336(10) 0.0627(12) -0.0064(8) -0.0009(8) -0.0048(9)
  O2 0.0509(11) 0.0500(12) 0.0287(8) -0.0077(10) 0.0013(7) 0.0009(9)
  O3 0.0349(8) 0.0417(10) 0.0321(8) -0.0021(8) -0.0004(7) -0.0005(8)
  O4 0.0268(8) 0.0382(10) 0.0350(8) 0.0000(7) 0.0025(7) 0.0090(7)
  O5 0.0583(12) 0.0365(10) 0.0418(10) 0.0120(9) -0.0088(8) -0.0059(8)
  C1 0.0266(10) 0.0422(14) 0.0471(13) -0.0023(11) 0.0038(10) 0.0013(12)
  C2 0.0305(11) 0.0354(13) 0.0379(12) -0.0026(10) 0.0111(9) -0.0013(11)
  C3 0.0345(12) 0.0295(12) 0.0295(11) -0.0015(10) 0.0061(9) -0.0021(9)
  C4 0.0311(11) 0.0377(13) 0.0283(10) -0.0034(11) 0.0035(9) 0.0012(10)
  C5 0.0330(11) 0.0320(12) 0.0320(12) -0.0013(10) 0.0028(9) 0.0061(10)
  C6 0.0436(14) 0.0358(14) 0.0397(13) 0.0043(12) 0.0025(11) -0.0009(11)
  C7 0.0297(12) 0.0371(16) 0.0370(12) -0.0008(11) -0.0008(10) 0.0068(11)
  C8 0.0465(15) 0.082(2) 0.0477(16) 0.0091(16) 0.0126(13) 0.0303(17)
  C9 0.0519(16) 0.0299(14) 0.0708(19) -0.0006(12) -0.0026(14) 0.0073(13)
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
  O1 C5 . 1.437(3) yes
  O1 C2 . 1.439(3) yes
  O2 C4 . 1.420(3) ?
  O2 H2B . 0.8200 ?
  O3 C1 . 1.426(3) yes
  O3 C7 . 1.438(3) yes
  O4 C3 . 1.422(3) yes
  O4 C7 . 1.424(3) yes
  O5 C6 . 1.423(3) ?
  O5 H5B . 0.8200 ?
  C1 C2 . 1.519(3) yes
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.522(3) yes
  C2 H2 . 0.9800 ?
  C3 C4 . 1.524(3) yes
  C3 H3 . 0.9800 ?
  C4 C5 . 1.531(3) yes
  C4 H4 . 0.9800 ?
  C5 C6 . 1.513(4) ?
  C5 H5A . 0.9800 ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.502(4) ?
  C7 C9 . 1.515(4) ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
_cod_database_code 2202141