#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013231.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_2013231
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o171
_journal_page_last  o173
_publ_section_title
;
Methyl 3-O-\b-L-fucopyranosyl \a-D-glucopyranoside trihydrate
;
loop_
_publ_author_name
  'F\"arnb\"ack, Magnus'
  'Eriksson, Lars'
  'Widmalm, G\"oran'
_chemical_formula_moiety  'C13 H24 O10, 3(H2 O)'
_chemical_formula_sum  'C13 H30 O13'
_chemical_formula_iupac  'C13 H24 O10, 3(H2 O)'
_chemical_formula_weight  394.37
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_HALL  'P 2ac 2ab'
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'
_cell_length_a  6.8638(16)
_cell_length_b  15.861(4)
_cell_length_c  17.014(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1852.2(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.414
_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
  O3G 0.9331(2) 0.44658(9) 0.02578(9) 0.0289(4) Uani d . 1 . . O
  O4G 1.3310(3) 0.41662(9) -0.02105(10) 0.0351(4) Uani d . 1 . . O
  HO4G 1.2685 0.3810 -0.0452 0.053 Uiso calc R 1 . . H
  O5G 1.3118(3) 0.64758(9) -0.01916(9) 0.0350(4) Uani d . 1 . . O
  O2F 0.9148(3) 0.26488(10) 0.04291(10) 0.0393(4) Uani d . 1 . . O
  HO2F 0.9454 0.2754 -0.0026 0.059 Uiso calc R 1 . . H
  O1G 1.2541(3) 0.64770(10) 0.11662(9) 0.0387(4) Uani d . 1 . . O
  O4F 0.3564(3) 0.36405(11) 0.13598(11) 0.0408(4) Uani d . 1 . . O
  HO4F 0.3868 0.3810 0.0921 0.061 Uiso calc R 1 . . H
  O5F 0.7235(2) 0.46018(9) 0.12954(9) 0.0328(4) Uani d . 1 . . O
  O3F 0.5650(3) 0.20878(10) 0.10776(11) 0.0400(4) Uani d . 1 . . O
  HO3F 0.4640 0.2014 0.1325 0.060 Uiso calc R 1 . . H
  C2G 1.0048(4) 0.59850(13) 0.03282(15) 0.0324(5) Uani d . 1 . . C
  H2G 0.9458 0.6066 -0.0191 0.039 Uiso calc R 1 . . H
  C3G 1.0846(3) 0.50807(13) 0.03752(13) 0.0262(5) Uani d . 1 . . C
  H3G 1.1458 0.4991 0.0889 0.031 Uiso calc R 1 . . H
  C4G 1.2360(4) 0.49657(13) -0.02739(13) 0.0276(5) Uani d . 1 . . C
  H4G 1.1722 0.5009 -0.0788 0.033 Uiso calc R 1 . . H
  O6G 1.4397(3) 0.57012(11) -0.16448(11) 0.0474(5) Uani d . 1 . . O
  HO6G 1.4038 0.6190 -0.1708 0.071 Uiso calc R 1 . . H
  C2F 0.7699(4) 0.32358(12) 0.06852(13) 0.0277(5) Uani d . 1 . . C
  H2F 0.6777 0.3343 0.0257 0.033 Uiso calc R 1 . . H
  O2G 0.8630(3) 0.61826(11) 0.09103(13) 0.0515(5) Uani d . 1 . . O
  HO2G 0.8119 0.5747 0.1067 0.077 Uiso calc R 1 . . H
  C3F 0.6633(4) 0.28256(13) 0.13722(13) 0.0300(5) Uani d . 1 . . C
  H3F 0.7615 0.2638 0.1752 0.036 Uiso calc R 1 . . H
  C5G 1.3957(3) 0.56388(13) -0.02115(14) 0.0297(5) Uani d . 1 . . C
  H5G 1.4699 0.5546 0.0273 0.036 Uiso calc R 1 . . H
  C5F 0.6453(4) 0.42388(14) 0.20100(13) 0.0340(5) Uani d . 1 . . C
  H5F 0.7534 0.4075 0.2354 0.041 Uiso calc R 1 . . H
  C6G 1.5349(4) 0.56251(16) -0.09051(16) 0.0401(6) Uani d . 1 . . C
  H6G1 1.6273 0.6084 -0.0849 0.048 Uiso calc R 1 . . H
  H6G2 1.6077 0.5101 -0.0896 0.048 Uiso calc R 1 . . H
  C1G 1.1747(4) 0.65996(13) 0.04117(14) 0.0342(5) Uani d . 1 . . C
  H1G 1.1244 0.7177 0.0376 0.041 Uiso calc R 1 . . H
  C1F 0.8651(3) 0.40594(13) 0.09338(13) 0.0265(5) Uani d . 1 . . C
  H1F 0.9730 0.3950 0.1297 0.032 Uiso calc R 1 . . H
  C4F 0.5276(3) 0.34505(15) 0.17948(14) 0.0311(5) Uani d . 1 . . C
  H4F 0.4863 0.3185 0.2288 0.037 Uiso calc R 1 . . H
  CM 1.3942(5) 0.71000(19) 0.13900(19) 0.0569(8) Uani d . 1 . . C
  H1M 1.4428 0.6974 0.1906 0.085 Uiso calc R 1 . . H
  H2M 1.3337 0.7646 0.1393 0.085 Uiso calc R 1 . . H
  H3M 1.5001 0.7098 0.1022 0.085 Uiso calc R 1 . . H
  C6F 0.5265(5) 0.49154(19) 0.24140(19) 0.0540(8) Uani d . 1 . . C
  H6F1 0.6087 0.5389 0.2532 0.081 Uiso calc R 1 . . H
  H6F2 0.4728 0.4694 0.2892 0.081 Uiso calc R 1 . . H
  H6F3 0.4228 0.5093 0.2074 0.081 Uiso calc R 1 . . H
  OW1 1.3589(5) 0.73298(12) -0.19392(13) 0.0711(8) Uani d D 1 . . O
  H1W1 1.346(8) 0.756(2) -0.2458(9) 0.107 Uiso d D 1 . . H
  H2W1 1.380(8) 0.7801(16) -0.1598(16) 0.107 Uiso d D 1 . . H
  OW2 1.3176(3) 0.81074(13) -0.34403(13) 0.0537(5) Uani d D 1 . . O
  H1W2 1.401(4) 0.8551(16) -0.3269(19) 0.081 Uiso d D 1 . . H
  H2W2 1.386(4) 0.7814(19) -0.3847(17) 0.081 Uiso d D 1 . . H
  OW3 1.5566(6) 0.91571(16) -0.26618(16) 0.0927(11) Uani d D 1 . . O
  H1W3 1.559(9) 0.9740(10) -0.280(2) 0.139 Uiso d D 1 . . H
  H2W3 1.574(9) 0.913(3) -0.2108(8) 0.139 Uiso d D 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
  O3G 0.0305(8) 0.0270(7) 0.0290(8) -0.0070(7) 0.0009(7) -0.0010(6)
  O4G 0.0358(9) 0.0251(7) 0.0443(10) 0.0008(7) 0.0034(8) -0.0040(7)
  O5G 0.0449(10) 0.0231(7) 0.0371(9) -0.0040(8) 0.0048(8) 0.0027(6)
  O2F 0.0481(11) 0.0269(8) 0.0429(10) 0.0054(8) 0.0140(9) -0.0013(7)
  O1G 0.0467(11) 0.0340(8) 0.0353(9) -0.0072(8) -0.0027(8) -0.0056(7)
  O4F 0.0262(9) 0.0491(10) 0.0471(11) -0.0020(8) -0.0017(8) 0.0101(8)
  O5F 0.0332(9) 0.0268(7) 0.0383(8) -0.0022(7) 0.0078(7) -0.0039(6)
  O3F 0.0434(11) 0.0286(8) 0.0479(11) -0.0117(8) 0.0046(9) -0.0013(7)
  C2G 0.0319(13) 0.0254(10) 0.0399(13) 0.0025(10) -0.0008(11) -0.0027(9)
  C3G 0.0284(12) 0.0218(9) 0.0284(11) -0.0044(9) -0.0017(9) -0.0018(8)
  C4G 0.0294(12) 0.0246(9) 0.0286(11) -0.0003(9) 0.0012(10) 0.0015(8)
  O6G 0.0692(14) 0.0379(9) 0.0351(10) 0.0016(10) 0.0098(10) 0.0017(7)
  C2F 0.0286(12) 0.0248(10) 0.0298(11) -0.0002(10) 0.0011(9) -0.0019(9)
  O2G 0.0449(11) 0.0295(8) 0.0799(15) -0.0004(8) 0.0242(11) -0.0107(9)
  C3F 0.0298(12) 0.0249(10) 0.0355(12) -0.0021(10) -0.0030(10) 0.0015(9)
  C5G 0.0317(13) 0.0253(10) 0.0320(12) -0.0027(9) -0.0030(10) 0.0008(9)
  C5F 0.0347(13) 0.0381(12) 0.0293(12) -0.0011(11) 0.0025(10) -0.0052(9)
  C6G 0.0358(14) 0.0357(12) 0.0486(15) -0.0058(11) 0.0081(12) 0.0029(11)
  C1G 0.0410(15) 0.0233(10) 0.0384(13) 0.0006(10) 0.0031(11) -0.0005(9)
  C1F 0.0264(11) 0.0266(10) 0.0265(11) 0.0004(9) 0.0037(9) -0.0019(8)
  C4F 0.0277(12) 0.0352(11) 0.0306(12) -0.0023(10) 0.0001(9) 0.0075(9)
  CM 0.066(2) 0.0476(15) 0.0576(19) -0.0182(15) -0.0123(16) -0.0127(13)
  C6F 0.0563(19) 0.0499(15) 0.0558(18) 0.0019(15) 0.0195(15) -0.0152(13)
  OW2 0.0504(13) 0.0527(11) 0.0582(12) -0.0093(10) 0.0077(10) 0.0061(9)
  OW1 0.120(2) 0.0406(10) 0.0530(13) 0.0049(13) 0.0149(15) 0.0009(9)
  OW3 0.132(3) 0.0711(15) 0.0748(18) -0.0500(18) 0.0501(19) -0.0269(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
  O3G C1F . 1.399(3) ?
  O3G C3G . 1.440(3) ?
  O4G C4G . 1.430(3) ?
  O4G HO4G . 0.8200 ?
  O5G C1G . 1.406(3) ?
  O5G C5G . 1.447(3) ?
  O2F C2F . 1.431(3) ?
  O2F HO2F . 0.8200 ?
  O1G C1G . 1.408(3) ?
  O1G CM . 1.430(3) ?
  O4F C4F . 1.421(3) ?
  O4F HO4F . 0.8200 ?
  O5F C1F . 1.436(3) ?
  O5F C5F . 1.449(3) ?
  O3F C3F . 1.441(3) ?
  O3F HO3F . 0.8200 ?
  C2G O2G . 1.423(3) ?
  C2G C1G . 1.527(3) ?
  C2G C3G . 1.537(3) ?
  C2G H2G . 0.9800 ?
  C3G C4G . 1.528(3) ?
  C3G H3G . 0.9800 ?
  C4G C5G . 1.534(3) ?
  C4G H4G . 0.9800 ?
  O6G C6G . 1.423(4) ?
  O6G HO6G . 0.8200 ?
  C2F C1F . 1.521(3) ?
  C2F C3F . 1.525(3) ?
  C2F H2F . 0.9800 ?
  O2G HO2G . 0.8200 ?
  C3F C4F . 1.538(3) ?
  C3F H3F . 0.9800 ?
  C5G C6G . 1.519(4) ?
  C5G H5G . 0.9800 ?
  C5F C6F . 1.513(3) ?
  C5F C4F . 1.533(3) ?
  C5F H5F . 0.9800 ?
  C6G H6G1 . 0.9700 ?
  C6G H6G2 . 0.9700 ?
  C1G H1G . 0.9800 ?
  C1F H1F . 0.9800 ?
  C4F H4F . 0.9800 ?
  CM H1M . 0.9600 ?
  CM H2M . 0.9600 ?
  CM H3M . 0.9600 ?
  C6F H6F1 . 0.9600 ?
  C6F H6F2 . 0.9600 ?
  C6F H6F3 . 0.9600 ?
  OW2 H1W2 . 0.96(2) ?
  OW2 H2W2 . 0.96(3) ?
  OW1 H1W1 . 0.95(3) ?
  OW1 H2W1 . 0.96(3) ?
  OW3 H1W3 . 0.95(2) ?
  OW3 H2W3 . 0.95(12) ?