#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200904.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_2200904
loop_
_publ_author_name
'Langer, Vratislav'
'Li, Shiming'
'Lundquist, Knut'
_publ_section_title
;
erythro-2-(2,6-Dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-
propanediol
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o42
_journal_page_last               o44
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H24 O8'
_chemical_formula_moiety         'C19 H24 O8'
_chemical_formula_sum            'C19 H24 O8'
_chemical_formula_weight         380.38
_chemical_melting_point          490.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9064(5)
_cell_length_b                   15.6222(6)
_cell_length_c                   9.9140(4)
_cell_measurement_temperature    183(2)
_cell_volume                     1880.31(13)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.344
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '490--491 K' was changed to
'490.5(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .54877(8) .63827(7) .06729(12) .0330(2) Uani d . 1 . . O
O2 .40664(8) .57723(7) .19306(12) .0345(2) Uani d . 1 . . O
H2 .4033 .6232 .1477 .058(6) Uiso calc R 1 . . H
O3 .45442(8) .44457(7) .36346(12) .0317(2) Uani d . 1 . . O
O4 .83034(8) .34278(7) .40170(11) .0294(2) Uani d . 1 . . O
H4 .8897 .3168 .4136 .052(6) Uiso calc R 1 . . H
O5 .67744(8) .27491(6) -.04899(11) .0281(2) Uani d . 1 . . O
H5 .7313 .2510 -.0628 .060(6) Uiso calc R 1 . . H
O6 .89866(7) .30589(6) .16481(10) .02377(19) Uani d . 1 . . O
O7 1.05699(8) .32620(7) .41792(12) .0364(2) Uani d . 1 . . O
O8 .92194(9) .36156(7) -.07989(12) .0362(2) Uani d . 1 . . O
C1 .70832(10) .45476(8) .27173(14) .0226(2) Uani d . 1 . . C
C2 .68233(10) .52561(8) .18031(15) .0242(3) Uani d . 1 . . C
H2A .7327 .5448 .1358 .030(4) Uiso calc R 1 . . H
C3 .58251(11) .56810(8) .15436(14) .0244(3) Uani d . 1 . . C
C4 .50696(10) .54012(9) .21778(15) .0253(3) Uani d . 1 . . C
C5 .53411(11) .46956(9) .30919(15) .0253(3) Uani d . 1 . . C
C6 .63431(10) .42749(8) .33715(15) .0248(3) Uani d . 1 . . C
H6 .6522 .3801 .4010 .029(4) Uiso calc R 1 . . H
C7 .61448(13) .66333(10) -.01568(18) .0350(3) Uani d . 1 . . C
H7A .6858 .6844 .0481 .037(5) Uiso calc R 1 . . H
H7B .5769 .7089 -.0823 .039(5) Uiso calc R 1 . . H
H7C .6261 .6140 -.0700 .043(5) Uiso calc R 1 . . H
C8 .47904(13) .37127(10) .45494(19) .0382(4) Uani d . 1 . . C
H8A .4897 .3214 .4011 .036(5) Uiso calc R 1 . . H
H8B .4178 .3603 .4900 .057(6) Uiso calc R 1 . . H
H8C .5464 .3818 .5365 .046(5) Uiso calc R 1 . . H
C9 .81179(10) .40376(8) .28820(14) .0233(2) Uani d . 1 . . C
H9 .8759 .4439 .3129 .023(4) Uiso calc R 1 . . H
C10 .80185(10) .35801(8) .14716(14) .0212(2) Uani d . 1 . . C
H10 .7940 .4015 .0703 .018(3) Uiso calc R 1 . . H
C11 .70577(10) .29601(9) .09901(14) .0243(3) Uani d . 1 . . C
H11A .7253 .2431 .1570 .028(4) Uiso calc R 1 . . H
H11B .6412 .3220 .1157 .031(4) Uiso calc R 1 . . H
C12 .99308(10) .34949(8) .16955(16) .0267(3) Uani d . 1 . . C
C13 1.07755(11) .35936(9) .30110(17) .0311(3) Uani d . 1 . . C
C14 1.17538(12) .40017(11) .3073(2) .0430(4) Uani d . 1 . . C
H14 1.2326 .4082 .3966 .048(5) Uiso calc R 1 . . H
C15 1.18779(13) .42878(12) .1817(2) .0483(5) Uani d . 1 . . C
H15 1.2539 .4572 .1860 .058(6) Uiso calc R 1 . . H
C16 1.10646(14) .41698(11) .0503(2) .0423(4) Uani d . 1 . . C
H16 1.1174 .4360 -.0349 .050(6) Uiso calc R 1 . . H
C17 1.00784(12) .37690(9) .04312(17) .0313(3) Uani d . 1 . . C
C18 1.14074(15) .33374(14) .5546(2) .0509(5) Uani d . 1 . . C
H18A 1.2079 .3055 .5523 .074(7) Uiso calc R 1 . . H
H18B 1.1160 .3065 .6274 .074(8) Uiso calc R 1 . . H
H18C 1.1560 .3944 .5782 .067(7) Uiso calc R 1 . . H
C19 .93714(19) .38356(11) -.2123(2) .0476(5) Uani d . 1 . . C
H19A .9569 .4442 -.2108 .050(5) Uiso calc R 1 . . H
H19B .8686 .3730 -.2922 .055(6) Uiso calc R 1 . . H
H19C .9963 .3485 -.2245 .062(6) 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 .0306(5) .0316(5) .0434(6) .0078(4) .0212(5) .0123(4)
O2 .0243(5) .0377(6) .0470(7) .0112(4) .0192(5) .0151(5)
O3 .0247(5) .0343(5) .0436(6) .0061(4) .0212(4) .0122(4)
O4 .0218(5) .0389(6) .0289(5) .0080(4) .0104(4) .0073(4)
O5 .0219(4) .0298(5) .0322(5) .0001(4) .0086(4) -.0058(4)
O6 .0168(4) .0214(4) .0363(5) -.0008(3) .0130(4) -.0007(4)
O7 .0225(5) .0444(6) .0390(6) -.0016(4) .0060(4) -.0017(5)
O8 .0414(6) .0373(6) .0372(6) -.0066(5) .0228(5) -.0021(5)
C1 .0178(5) .0251(6) .0256(6) .0000(4) .0082(5) -.0029(5)
C2 .0197(5) .0251(6) .0305(7) -.0010(5) .0121(5) -.0008(5)
C3 .0230(6) .0237(6) .0283(7) .0015(5) .0110(5) .0019(5)
C4 .0199(6) .0275(6) .0307(7) .0036(5) .0115(5) .0021(5)
C5 .0217(6) .0279(6) .0304(7) .0007(5) .0139(5) .0017(5)
C6 .0218(6) .0257(6) .0286(7) .0028(5) .0107(5) .0029(5)
C7 .0372(8) .0339(7) .0413(9) .0034(6) .0230(7) .0087(6)
C8 .0356(8) .0379(8) .0519(10) .0099(6) .0289(8) .0164(7)
C9 .0173(5) .0262(6) .0271(6) .0004(4) .0086(5) -.0001(5)
C10 .0158(5) .0223(5) .0274(6) .0007(4) .0097(5) .0007(5)
C11 .0180(5) .0277(6) .0285(7) -.0035(5) .0097(5) -.0011(5)
C12 .0179(5) .0231(6) .0436(8) -.0010(4) .0164(6) -.0031(5)
C13 .0193(6) .0301(7) .0459(9) -.0004(5) .0136(6) -.0044(6)
C14 .0187(6) .0431(9) .0659(12) -.0052(6) .0126(7) -.0069(8)
C15 .0248(7) .0441(9) .0845(14) -.0081(7) .0296(9) -.0044(9)
C16 .0359(8) .0385(8) .0676(12) -.0045(6) .0373(9) -.0011(8)
C17 .0278(7) .0273(7) .0470(9) -.0012(5) .0233(6) -.0047(6)
C18 .0358(9) .0674(13) .0417(10) -.0054(8) .0029(8) -.0111(9)
C19 .0769(13) .0346(8) .0451(10) -.0089(8) .0387(10) -.0033(7)
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 C3 . 1.3717(16) ?
O1 C7 . 1.4222(17) ?
O2 C4 . 1.3628(15) ?
O2 H2 . .8400 ?
O3 C5 . 1.3694(15) ?
O3 C8 . 1.4281(18) ?
O4 C9 . 1.4312(16) ?
O4 H4 . .8400 ?
O5 C11 . 1.4252(16) ?
O5 H5 . .8400 ?
O6 C12 . 1.3829(15) ?
O6 C10 . 1.4514(14) ?
O7 C13 . 1.3742(19) ?
O7 C18 . 1.423(2) ?
O8 C17 . 1.3624(19) ?
O8 C19 . 1.4334(19) ?
C1 C6 . 1.3911(17) ?
C1 C2 . 1.3973(19) ?
C1 C9 . 1.5156(17) ?
C2 C3 . 1.3935(18) ?
C2 H2A . .9500 ?
C3 C4 . 1.3975(18) ?
C4 C5 . 1.3942(19) ?
C5 C6 . 1.3920(18) ?
C6 H6 . .9500 ?
C7 H7A . .9800 ?
C7 H7B . .9800 ?
C7 H7C . .9800 ?
C8 H8A . .9800 ?
C8 H8B . .9800 ?
C8 H8C . .9800 ?
C9 C10 . 1.5364(18) ?
C9 H9 . 1.0000 ?
C10 C11 . 1.5172(17) ?
C10 H10 . 1.0000 ?
C11 H11A . .9900 ?
C11 H11B . .9900 ?
C12 C13 . 1.396(2) ?
C12 C17 . 1.398(2) ?
C13 C14 . 1.397(2) ?
C14 C15 . 1.382(3) ?
C14 H14 . .9500 ?
C15 C16 . 1.380(3) ?
C15 H15 . .9500 ?
C16 C17 . 1.398(2) ?
C16 H16 . .9500 ?
C18 H18A . .9800 ?
C18 H18B . .9800 ?
C18 H18C . .9800 ?
C19 H19A . .9800 ?
C19 H19B . .9800 ?
C19 H19C . .9800 ?