#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200467.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_2200467
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o672
_journal_page_last  o674
_publ_section_title
;
1,2:4,5-Di-O-isopropylidene-\b-D-erythro-hexo-2,3-diulo-2,6-pyranose
;
loop_
_publ_author_name
  "Mari\'an \<Dur\'ik"
  'Vratislav Langer'
  "Dalma Gyepesov\'a"
  "J\'ulia Mi\<cov\'a"
  'Bohumil Steiner'
  "Miroslav Ko\'o\<s"
_chemical_formula_moiety  'C12 H18 O6'
_chemical_formula_sum  'C12 H18 O6'
_chemical_formula_iupac  'C12 H18 O6'
_chemical_formula_weight  258.265
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.9909(2)
_cell_length_b  10.5488(2)
_cell_length_c  11.3876(2)
_cell_angle_alpha  90.00
_cell_angle_beta  100.5260(10)
_cell_angle_gamma  90.00
_cell_volume  1298.07(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  1.322
_diffrn_ambient_temperature  297(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
  O1A  .46357(13)  -.35918(16)  .92957(16)  .0640(5) Uani d . 1 . . O
  O2A  .31122(12)  -.25867(15)  .99815(12)  .0490(3) Uani d . 1 . . O
  O3A  .18110(15)  -.52697(17)  .96094(18)  .0780(5) Uani d . 1 . . O
  O4A  -.04943(13)  -.43655(16)  .97465(15)  .0633(5) Uani d . 1 . . O
  O5A  -.07792(13)  -.31714(15)  .80614(13)  .0569(4) Uani d . 1 . . O
  O6A  .18493(12)  -.25455(14)  .80892(11)  .0457(3) Uani d . 1 . . O
  C1A  .35509(18)  -.3934(2)  .8511(2)  .0527(5) Uani d . 1 . . C
  H1A1  .3445  -.4847  .8493  .079(8) Uiso calc R 1 . . H
  H1A2  .3572  -.3638  .7709  .073(8) Uiso calc R 1 . . H
  C2A  .25187(16)  -.32976(19)  .90008(17)  .0409(4) Uani d . 1 . . C
  C3A  .16267(18)  -.4155(2)  .94876(18)  .0465(5) Uani d . 1 . . C
  C4A  .05006(18)  -.3531(2)  .98146(18)  .0481(5) Uani d . 1 . . C
  H4A  .0711  -.3191 1.0627  .058(6) Uiso calc R 1 . . H
  C5A  -.00039(18)  -.2480(2)  .89689(18)  .0495(5) Uani d . 1 . . C
  H5A  -.0502  -.1899  .9359  .061(6) Uiso calc R 1 . . H
  C6A  .09507(19)  -.1751(2)  .8465(2)  .0525(5) Uani d . 1 . . C
  H6A1  .0543  -.1254  .7790  .066(7) Uiso calc R 1 . . H
  H6A2  .1364  -.1167  .9067  .058(7) Uiso calc R 1 . . H
  C7A  .43973(18)  -.2468(2)  .9890(2)  .0535(5) Uani d . 1 . . C
  C8A  .4591(3)  -.1314(3)  .9176(3)  .0748(8) Uani d . 1 . . C
  H8A1  .5441  -.1271  .9085  .093(9) Uiso calc R 1 . . H
  H8A2  .4384  -.0569  .9583  .092(9) Uiso calc R 1 . . H
  H8A3  .4070  -.1364  .8402  .084(9) Uiso calc R 1 . . H
  C9A  .5153(2)  -.2488(4) 1.1115(2)  .0846(9) Uani d . 1 . . C
  H9A1  .4956  -.3233 1.1527  .087(10) Uiso calc R 1 . . H
  H9A2  .4973  -.1747 1.1543  .105(12) Uiso calc R 1 . . H
  H9A3  .6015  -.2496 1.1067  .088(9) Uiso calc R 1 . . H
  C10A  -.1300(2)  -.4180(3)  .8613(2)  .0638(7) Uani d . 1 . . C
  C11A  -.1310(4)  -.5329(4)  .7862(4)  .1112(12) Uani d . 1 . . C
  H11A  -.1834  -.5188  .7102  .154(17) Uiso calc R 1 . . H
  H11B  -.1620  -.6035  .8252  .165(18) Uiso calc R 1 . . H
  H11C  -.0484  -.5510  .7747  .112(12) Uiso calc R 1 . . H
  C12A  -.2548(2)  -.3830(5)  .8859(4)  .1153(15) Uani d . 1 . . C
  H12A  -.2490  -.3049  .9299  .17(2) Uiso calc R 1 . . H
  H12B  -.2840  -.4489  .9320  .097(10) Uiso calc R 1 . . H
  H12C  -.3116  -.3729  .8118  .110(11) Uiso calc R 1 . . H
  O1B 1.03904(19)  .2009(3)  .5286(2)  .1213(10) Uani d . 1 . . O
  O2B  .98429(12)  .02978(15)  .62390(13)  .0550(4) Uani d . 1 . . O
  O3B  .77800(17)  -.0363(2)  .38418(14)  .0741(5) Uani d . 1 . . O
  O4B  .65393(14)  -.19692(16)  .51145(16)  .0633(4) Uani d . 1 . . O
  O5B  .58048(12)  -.03305(16)  .60652(13)  .0559(4) Uani d . 1 . . O
  O6B  .79973(15)  .13743(16)  .62463(17)  .0691(5) Uani d . 1 . . O
  C1B  .9217(3)  .1760(3)  .4760(3)  .0867(10) Uani d . 1 . . C
  H1B1  .9186  .1431  .3960  .154(18) Uiso calc R 1 . . H
  H1B2  .8714  .2520  .4714  .159(17) Uiso calc R 1 . . H
  C2B  .8765(2)  .0775(2)  .5551(2)  .0544(6) Uani d . 1 . . C
  C3B  .80168(18)  -.0306(2)  .49145(19)  .0495(5) Uani d . 1 . . C
  C4B  .75480(18)  -.1258(2)  .57086(19)  .0498(5) Uani d . 1 . . C
  H4B  .8221  -.1826  .6064  .053(6) Uiso calc R 1 . . H
  C5B  .70194(19)  -.0604(2)  .66769(19)  .0532(5) Uani d . 1 . . C
  H5B  .6986  -.1195  .7334  .054(6) Uiso calc R 1 . . H
  C6B  .7682(2)  .0589(3)  .7151(2)  .0699(7) Uani d . 1 . . C
  H6B1  .7158  .1064  .7594  .086(9) Uiso calc R 1 . . H
  H6B2  .8431  .0363  .7703  .079(8) Uiso calc R 1 . . H
  C7B 1.08397(19)  .1177(2)  .6197(2)  .0570(6) Uani d . 1 . . C
  C8B 1.1137(4)  .1885(3)  .7333(3)  .0951(10) Uani d . 1 . . C
  H8B1 1.1788  .2481  .7290  .104(10) Uiso calc R 1 . . H
  H8B2 1.1402  .1303  .7977  .127(13) Uiso calc R 1 . . H
  H8B3 1.0415  .2331  .7471  .18(2) Uiso calc R 1 . . H
  C9B 1.1907(3)  .0434(4)  .5934(5)  .1187(14) Uani d . 1 . . C
  H9B1 1.1666  -.0011  .5193  .16(2) Uiso calc R 1 . . H
  H9B2 1.2167  -.0164  .6565  .23(3) Uiso calc R 1 . . H
  H9B3 1.2579  .0998  .5874  .110(11) Uiso calc R 1 . . H
  C10B  .54155(19)  -.1368(2)  .5300(2)  .0543(5) Uani d . 1 . . C
  C11B  .4696(3)  -.0876(3)  .4157(2)  .0775(8) Uani d . 1 . . C
  H11D  .4008  -.0386  .4317  .126(13) Uiso calc R 1 . . H
  H11E  .4395  -.1575  .3645  .103(11) Uiso calc R 1 . . H
  H11F  .5219  -.0352  .3772  .084(9) Uiso calc R 1 . . H
  C12B  .4701(3)  -.2314(3)  .5881(3)  .0782(8) Uani d . 1 . . C
  H12D  .5196  -.2593  .6619  .098(10) Uiso calc R 1 . . H
  H12E  .4494  -.3027  .5360  .115(12) Uiso calc R 1 . . H
  H12F  .3956  -.1928  .6037  .117(12) 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
  O1A  .0412(8)  .0605(10)  .0885(12)  .0045(7)  .0067(7)  -.0160(9)
  O2A  .0428(7)  .0569(9)  .0474(7)  -.0034(7)  .0079(6)  -.0096(7)
  O3A  .0645(10)  .0472(11)  .1264(16)  .0071(8)  .0285(10)  .0280(11)
  O4A  .0452(8)  .0711(11)  .0742(10)  -.0028(8)  .0128(7)  .0279(9)
  O5A  .0457(8)  .0652(10)  .0565(9)  -.0002(7)  .0005(7)  .0156(8)
  O6A  .0480(7)  .0443(8)  .0450(7)  .0017(6)  .0088(6)  .0058(7)
  C1A  .0454(11)  .0485(14)  .0648(15)  -.0005(9)  .0119(10)  -.0082(11)
  C2A  .0395(10)  .0407(11)  .0419(10)  .0003(8)  .0058(8)  -.0018(9)
  C3A  .0448(11)  .0436(13)  .0480(12)  .0010(9)  .0002(9)  .0102(10)
  C4A  .0462(11)  .0565(13)  .0420(11)  .0000(10)  .0097(8)  .0075(10)
  C5A  .0472(11)  .0497(12)  .0525(12)  .0112(10)  .0116(9)  .0051(11)
  C6A  .0535(12)  .0399(12)  .0636(14)  .0063(10)  .0092(11)  .0074(11)
  C7A  .0409(10)  .0583(14)  .0610(12)  -.0038(10)  .0087(9)  -.0123(12)
  C8A  .0777(18)  .0625(17)  .089(2)  -.0188(15)  .0275(16)  -.0138(16)
  C9A  .0571(16)  .113(3)  .0765(17)  -.0100(18)  -.0065(12)  -.014(2)
  C10A  .0412(11)  .0673(17)  .0798(16)  -.0016(11)  .0028(11)  .0216(14)
  C11A  .107(3)  .082(2)  .130(3)  -.016(2)  -.016(2)  -.006(2)
  C12A  .0431(15)  .150(4)  .155(3)  .0150(18)  .0248(18)  .071(3)
  O1B  .0909(15)  .140(2)  .1132(16)  -.0579(14)  -.0336(12)  .0867(16)
  O2B  .0464(8)  .0558(9)  .0592(9)  -.0068(7)  -.0003(6)  .0209(8)
  O3B  .0818(11)  .0904(13)  .0476(10)  .0012(10)  .0052(8)  .0011(9)
  O4B  .0526(9)  .0520(9)  .0847(11)  -.0031(7)  .0109(8)  -.0208(8)
  O5B  .0463(8)  .0555(9)  .0646(9)  .0041(7)  .0069(6)  -.0119(8)
  O6B  .0627(10)  .0480(9)  .0935(13)  -.0004(8)  .0060(9)  -.0108(9)
  C1B  .0776(18)  .080(2)  .093(2)  -.0131(16)  -.0088(15)  .0458(18)
  C2B  .0512(12)  .0502(13)  .0574(13)  .0008(10)  -.0018(10)  .0122(11)
  C3B  .0465(11)  .0524(12)  .0476(12)  .0077(10)  .0029(9)  .0004(11)
  C4B  .0442(11)  .0459(12)  .0572(13)  .0045(10)  .0037(9)  -.0003(10)
  C5B  .0508(12)  .0600(14)  .0483(12)  .0000(10)  .0075(9)  -.0015(11)
  C6B  .0583(15)  .088(2)  .0625(15)  -.0054(14)  .0078(12)  -.0278(15)
  C7B  .0514(12)  .0594(14)  .0584(13)  -.0103(11)  .0052(10)  .0188(11)
  C8B  .116(3)  .081(2)  .084(2)  -.037(2)  .0050(18)  .0006(18)
  C9B  .088(2)  .106(3)  .182(4)  -.016(2)  .078(3)  -.004(3)
  C10B  .0457(11)  .0549(14)  .0618(13)  -.0018(10)  .0082(10)  -.0101(11)
  C11B  .0696(17)  .092(2)  .0650(16)  -.0001(16)  -.0037(13)  -.0001(15)
  C12B  .0671(16)  .077(2)  .091(2)  -.0153(15)  .0139(14)  .0022(17)
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
  O1A C1A . 1.400(3) ?
  O1A C7A . 1.413(3) ?
  O2A C2A . 1.403(2) ?
  O2A C7A . 1.441(2) ?
  O3A C3A . 1.197(3) ?
  O4A C4A . 1.395(3) ?
  O4A C10A . 1.439(3) ?
  O5A C10A . 1.409(3) ?
  O5A C5A . 1.416(3) ?
  O6A C2A . 1.403(2) ?
  O6A C6A . 1.420(2) ?
  C1A C2A . 1.510(3) ?
  C1A H1A1 .  .9700 ?
  C1A H1A2 .  .9700 ?
  C2A C3A . 1.512(3) ?
  C3A C4A . 1.507(3) ?
  C4A C5A . 1.507(3) ?
  C4A H4A .  .9800 ?
  C5A C6A . 1.497(3) ?
  C5A H5A .  .9800 ?
  C6A H6A1 .  .9700 ?
  C6A H6A2 .  .9700 ?
  C7A C9A . 1.488(3) ?
  C7A C8A . 1.500(4) ?
  C8A H8A1 .  .9600 ?
  C8A H8A2 .  .9600 ?
  C8A H8A3 .  .9600 ?
  C9A H9A1 .  .9600 ?
  C9A H9A2 .  .9600 ?
  C9A H9A3 .  .9600 ?
  C10A C11A . 1.482(5) ?
  C10A C12A . 1.496(4) ?
  C11A H11A .  .9600 ?
  C11A H11B .  .9600 ?
  C11A H11C .  .9600 ?
  C12A H12A .  .9600 ?
  C12A H12B .  .9600 ?
  C12A H12C .  .9600 ?
  O1B C1B . 1.345(3) ?
  O1B C7B . 1.379(3) ?
  O2B C2B . 1.389(2) ?
  O2B C7B . 1.443(3) ?
  O3B C3B . 1.203(3) ?
  O4B C4B . 1.406(3) ?
  O4B C10B . 1.438(3) ?
  O5B C10B . 1.415(3) ?
  O5B C5B . 1.418(2) ?
  O6B C2B . 1.408(3) ?
  O6B C6B . 1.414(3) ?
  C1B C2B . 1.517(3) ?
  C1B H1B1 .  .9700 ?
  C1B H1B2 .  .9700 ?
  C2B C3B . 1.511(3) ?
  C3B C4B . 1.504(3) ?
  C4B C5B . 1.504(3) ?
  C4B H4B .  .9800 ?
  C5B C6B . 1.504(4) ?
  C5B H5B .  .9800 ?
  C6B H6B1 .  .9700 ?
  C6B H6B2 .  .9700 ?
  C7B C8B . 1.478(4) ?
  C7B C9B . 1.486(4) ?
  C8B H8B1 .  .9600 ?
  C8B H8B2 .  .9600 ?
  C8B H8B3 .  .9600 ?
  C9B H9B1 .  .9600 ?
  C9B H9B2 .  .9600 ?
  C9B H9B3 .  .9600 ?
  C10B C11B . 1.487(3) ?
  C10B C12B . 1.496(3) ?
  C11B H11D .  .9600 ?
  C11B H11E .  .9600 ?
  C11B H11F .  .9600 ?
  C12B H12D .  .9600 ?
  C12B H12E .  .9600 ?
  C12B H12F .  .9600 ?