#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200692.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_2200692
loop_
_publ_author_name
'Light, Mark E.'
'Hursthouse, Michael B.'
_publ_section_title
;
(2S*)-2-Hydroxy-2-[(2S*,5R*)-5-(1-hydroxy-1-methylethyl)tetrahydrofuran-2-yl]-
1-phenylethanone
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1194
_journal_page_last               o1195
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H20 O4'
_chemical_formula_moiety         'C15 H20 O4'
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5556(3)
_cell_length_b                   8.0446(3)
_cell_length_c                   22.9549(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1395.24(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.258
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
C1 .7265(3) .3088(3) .89577(11) .0364(6) Uani d . 1 . . C
C2 .8244(3) .3590(4) .94465(11) .0435(6) Uani d . 1 . . C
H2 .8537 .4729 .9497 .052 Uiso calc R 1 . . H
C3 .8783(4) .2435(4) .98544(13) .0512(8) Uani d . 1 . . C
H3 .9453 .2785 1.0182 .061 Uiso calc R 1 . . H
C4 .8357(4) .0782(4) .97901(13) .0488(7) Uani d . 1 . . C
H4 .8714 .0000 1.0077 .059 Uiso calc R 1 . . H
C5 .7405(4) .0257(4) .93061(12) .0451(7) Uani d . 1 . . C
H5 .7125 -.0887 .9260 .054 Uiso calc R 1 . . H
C6 .6867(3) .1399(3) .88922(11) .0390(6) Uani d . 1 . . C
H6 .6223 .1035 .8561 .047 Uiso calc R 1 . . H
C7 .6666(3) .4387(3) .85403(11) .0370(6) Uani d . 1 . . C
C8 .5324(3) .3935(3) .80714(10) .0372(6) Uani d . 1 . . C
H8 .5639 .2831 .7900 .045 Uiso calc R 1 . . H
C9 .3489(4) .3819(3) .83639(11) .0376(6) Uani d . 1 . . C
H9 .3422 .2765 .8594 .045 Uiso calc R 1 . . H
C10 .1930(4) .3880(3) .79365(13) .0456(7) Uani d . 1 . . C
H10A .2290 .3502 .7543 .055 Uiso calc R 1 . . H
H10B .0931 .3188 .8074 .055 Uiso calc R 1 . . H
C11 .1443(4) .5721(4) .79354(13) .0429(7) Uani d . 1 . . C
H11A .2170 .6347 .7651 .051 Uiso calc R 1 . . H
H11B .0176 .5882 .7841 .051 Uiso calc R 1 . . H
C12 .1844(3) .6261(3) .85529(12) .0382(6) Uani d . 1 . . C
H12 .0778 .6048 .8800 .046 Uiso calc R 1 . . H
C13 .2429(4) .8045(3) .86423(11) .0393(6) Uani d . 1 . . C
C14 .1094(4) .9239(4) .83689(14) .0512(8) Uani d . 1 . . C
H14A .1486 1.0387 .8430 .077 Uiso calc R 1 . . H
H14B -.0067 .9079 .8551 .077 Uiso calc R 1 . . H
H14C .1006 .9018 .7950 .077 Uiso calc R 1 . . H
C15 .2691(5) .8429(4) .92893(12) .0528(7) Uani d . 1 . . C
H15A .3069 .9587 .9335 .079 Uiso calc R 1 . . H
H15B .3597 .7689 .9450 .079 Uiso calc R 1 . . H
H15C .1573 .8258 .9497 .079 Uiso calc R 1 . . H
O1 .7172(2) .5827(3) .85810(9) .0489(5) Uani d . 1 . . O
O2 .5341(3) .5156(2) .76291(7) .0457(5) Uani d . 1 . . O
H2A .5500 .4697 .7305 .069 Uiso calc R 1 . . H
O3 .3264(2) .5208(2) .87512(7) .0379(4) Uani d . 1 . . O
O4 .4087(2) .8337(2) .83451(8) .0399(5) Uani d . 1 . . O
H4A .4733 .7491 .8375 .060 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
C1 .0292(13) .0453(14) .0348(13) -.0003(11) .0008(9) -.0016(11)
C2 .0364(13) .0527(16) .0414(14) -.0028(13) -.0020(11) -.0047(13)
C3 .0437(17) .068(2) .0415(16) .0005(16) -.0060(12) -.0022(15)
C4 .0442(15) .0602(18) .0419(15) .0067(15) -.0003(12) .0073(14)
C5 .0392(14) .0465(15) .0497(14) .0038(13) .0023(12) .0003(13)
C6 .0359(13) .0447(14) .0365(13) .0040(12) -.0003(10) -.0017(11)
C7 .0304(12) .0401(13) .0403(14) .0008(12) .0056(10) -.0027(11)
C8 .0416(14) .0392(14) .0309(12) .0057(12) -.0009(10) -.0034(11)
C9 .0377(13) .0359(13) .0392(14) -.0035(11) -.0040(10) .0000(11)
C10 .0413(15) .0427(15) .0530(16) -.0034(12) -.0150(12) .0005(13)
C11 .0357(14) .0434(14) .0496(15) -.0040(12) -.0096(11) .0032(12)
C12 .0291(12) .0417(14) .0439(14) .0010(11) .0026(10) .0051(11)
C13 .0400(13) .0424(14) .0356(13) -.0005(12) .0045(12) .0024(11)
C14 .0498(17) .0432(15) .0606(19) .0065(14) .0043(13) .0036(14)
C15 .0659(18) .0500(16) .0424(15) -.0027(15) .0073(14) -.0058(14)
O1 .0418(11) .0471(11) .0578(12) -.0067(9) -.0070(9) .0048(10)
O2 .0565(12) .0472(11) .0335(9) .0081(10) .0042(8) .0019(8)
O3 .0353(9) .0425(10) .0357(9) .0031(8) -.0013(7) .0002(8)
O4 .0378(10) .0409(10) .0410(9) -.0051(8) .0035(7) .0026(9)
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
C1 C6 . 1.399(4) no
C1 C2 . 1.403(4) no
C1 C7 . 1.488(4) no
C2 C3 . 1.380(4) no
C2 H2 . .9500 no
C3 C4 . 1.376(5) no
C3 H3 . .9500 no
C4 C5 . 1.389(4) no
C4 H4 . .9500 no
C5 C6 . 1.383(4) no
C5 H5 . .9500 no
C6 H6 . .9500 no
C7 O1 . 1.223(4) no
C7 C8 . 1.523(4) no
C8 O2 . 1.413(3) no
C8 C9 . 1.543(4) no
C8 H8 . 1.0000 no
C9 O3 . 1.438(3) no
C9 C10 . 1.533(4) no
C9 H9 . 1.0000 no
C10 C11 . 1.526(4) no
C10 H10A . .9900 no
C10 H10B . .9900 no
C11 C12 . 1.513(4) no
C11 H11A . .9900 no
C11 H11B . .9900 no
C12 O3 . 1.441(3) no
C12 C13 . 1.516(4) no
C12 H12 . 1.0000 no
C13 O4 . 1.446(3) no
C13 C14 . 1.528(4) no
C13 C15 . 1.530(4) no
C14 H14A . .9800 no
C14 H14B . .9800 no
C14 H14C . .9800 no
C15 H15A . .9800 no
C15 H15B . .9800 no
C15 H15C . .9800 no
O2 H2A . .8400 no
O4 H4A . .8400 no