#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012379.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_2012379
loop_
_publ_author_name
'Linden, Anthony'
'Li, Xianfeng'
'Lee, C. Kuan'
_publ_section_title
;
Two ethyl 2-deoxy-\a-D-hexo-3,7-pyranoso-3-octulosonate derivatives
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1418
_journal_page_last               1420
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C38 H42 O8'
_chemical_formula_moiety         'C38 H42 O8'
_chemical_formula_sum            'C38 H42 O8'
_chemical_formula_weight         626.72
_chemical_melting_point          390.5(15)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.977(2)
_cell_length_b                   19.832(7)
_cell_length_c                   11.326(2)
_cell_measurement_temperature    173.0(10)
_cell_volume                     3364.0(14)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.237
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '389-392' was changed to '390.5(15)'
- 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               2012379
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'
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 .11666(13) .88411(10) .17495(18) .0311(4) Uani d . 1 . . O
H1 .128(2) .9179(16) .204(3) .042(10) Uiso d . 1 . . H
O2 .18985(12) .78947(9) .02511(16) .0284(4) Uani d . 1 . . O
O3 .07256(12) .68303(9) .09457(16) .0286(4) Uani d . 1 . . O
O4 .13430(12) .68082(9) .33400(17) .0304(4) Uani d . 1 . . O
O5 .16670(11) .82437(9) .34059(16) .0275(4) Uani d . 1 . . O
O6 .00418(13) .74225(11) .52414(16) .0380(5) Uani d . 1 . . O
O15 .23209(14) .97999(9) .2649(2) .0418(5) Uani d . 1 . . O
O16 .34622(13) .93177(9) .36090(17) .0344(5) Uani d . 1 . . O
C1 .18097(17) .83825(13) .2180(2) .0262(5) Uani d . 1 . . C
C2 .17310(16) .77284(12) .1457(2) .0245(5) Uani d . 1 . . C
H2 .2191 .7399 .1735 .029 Uiso calc R 1 . . H
C3 .08033(17) .74291(13) .1641(2) .0262(5) Uani d . 1 . . C
H3 .0342 .7763 .1381 .031 Uiso calc R 1 . . H
C4 .06895(17) .72879(13) .2959(2) .0276(6) Uani d . 1 . . C
H4 .0078 .7104 .3108 .033 Uiso calc R 1 . . H
C5 .08127(18) .79388(13) .3659(2) .0274(6) Uani d . 1 . . C
H5 .0325 .8262 .3450 .033 Uiso calc R 1 . . H
C6 .08105(19) .78191(14) .4989(2) .0317(6) Uani d . 1 . . C
H61 .1359 .7578 .5232 .038 Uiso calc R 1 . . H
H62 .0783 .8254 .5417 .038 Uiso calc R 1 . . H
C7 -.0008(2) .72263(15) .6454(2) .0390(7) Uani d . 1 . . C
H71 .0589 .7073 .6716 .047 Uiso calc R 1 . . H
H72 -.0424 .6841 .6528 .047 Uiso calc R 1 . . H
C8 -.03198(18) .77880(14) .7259(2) .0309(6) Uani d . 1 . . C
C9 .0174(2) .79671(14) .8242(3) .0367(7) Uani d . 1 . . C
H9 .0711 .7732 .8414 .044 Uiso calc R 1 . . H
C10 -.0103(2) .84867(15) .8985(3) .0404(7) Uani d . 1 . . C
H10 .0240 .8601 .9661 .048 Uiso calc R 1 . . H
C11 -.0878(2) .88333(15) .8732(3) .0439(8) Uani d . 1 . . C
H11 -.1068 .9191 .9229 .053 Uiso calc R 1 . . H
C12 -.1378(2) .86580(17) .7751(3) .0480(8) Uani d . 1 . . C
H12 -.1912 .8897 .7576 .058 Uiso calc R 1 . . H
C13 -.1104(2) .81370(16) .7025(3) .0399(7) Uani d . 1 . . C
H13 -.1456 .8017 .6360 .048 Uiso calc R 1 . . H
C14 .27535(18) .86729(13) .2119(2) .0307(6) Uani d . 1 . . C
H141 .3182 .8342 .2446 .037 Uiso calc R 1 . . H
H142 .2915 .8757 .1284 .037 Uiso calc R 1 . . H
C15 .28148(18) .93245(13) .2808(3) .0320(6) Uani d . 1 . . C
C17 .3588(2) .99449(14) .4270(3) .0413(7) Uani d . 1 . . C
H171 .3041 1.0061 .4715 .050 Uiso calc R 1 . . H
H172 .3733 1.0321 .3729 .050 Uiso calc R 1 . . H
C18 .4353(2) .98141(16) .5103(3) .0430(7) Uani d . 1 . . C
H181 .4181 .9465 .5673 .064 Uiso calc R 1 . . H
H182 .4502 1.0231 .5526 .064 Uiso calc R 1 . . H
H183 .4874 .9661 .4654 .064 Uiso calc R 1 . . H
C19 .24533(19) .74144(13) -.0324(2) .0346(7) Uani d . 1 . . C
H191 .2144 .6974 -.0360 .042 Uiso calc R 1 . . H
H192 .3013 .7355 .0129 .042 Uiso calc R 1 . . H
C20 .26677(17) .76529(13) -.1562(2) .0289(6) Uani d . 1 . . C
C21 .30681(19) .72078(14) -.2350(3) .0366(7) Uani d . 1 . . C
H21 .3185 .6757 -.2111 .044 Uiso calc R 1 . . H
C22 .32974(19) .74127(15) -.3473(3) .0399(7) Uani d . 1 . . C
H22 .3574 .7104 -.4000 .048 Uiso calc R 1 . . H
C23 .3125(2) .80706(15) -.3841(3) .0404(7) Uani d . 1 . . C
H23 .3279 .8212 -.4616 .048 Uiso calc R 1 . . H
C24 .27282(19) .85136(15) -.3062(3) .0380(7) Uani d . 1 . . C
H24 .2607 .8963 -.3306 .046 Uiso calc R 1 . . H
C25 .25028(18) .83111(14) -.1927(2) .0327(6) Uani d . 1 . . C
H25 .2235 .8623 -.1397 .039 Uiso calc R 1 . . H
C26 -.01932(18) .66693(14) .0706(3) .0342(6) Uani d . 1 . . C
H261 -.0466 .7032 .0225 .041 Uiso calc R 1 . . H
H262 -.0528 .6635 .1457 .041 Uiso calc R 1 . . H
C27 -.02433(17) .60121(13) .0053(2) .0302(6) Uani d . 1 . . C
C28 -.0721(2) .54710(15) .0507(3) .0431(7) Uani d . 1 . . C
H28 -.1016 .5516 .1245 .052 Uiso calc R 1 . . H
C29 -.0772(2) .48660(16) -.0103(3) .0554(9) Uani d . 1 . . C
H29 -.1103 .4500 .0218 .067 Uiso calc R 1 . . H
C30 -.0341(2) .47938(17) -.1182(3) .0518(9) Uani d . 1 . . C
H30 -.0370 .4378 -.1598 .062 Uiso calc R 1 . . H
C31 .0126(2) .53280(16) -.1641(3) .0464(8) Uani d . 1 . . C
H31 .0420 .5282 -.2380 .056 Uiso calc R 1 . . H
C32 .0174(2) .59370(15) -.1033(3) .0397(7) Uani d . 1 . . C
H32 .0495 .6304 -.1364 .048 Uiso calc R 1 . . H
C33 .0989(2) .61537(15) .3519(4) .0569(10) Uani d . 1 . . C
H331 .0830 .5949 .2750 .068 Uiso calc R 1 . . H
H332 .0442 .6181 .4007 .068 Uiso calc R 1 . . H
C34 .1680(2) .57251(14) .4135(3) .0378(7) Uani d . 1 . . C
C35 .2121(3) .59589(18) .5103(3) .0686(12) Uani d . 1 . . C
H35 .1983 .6394 .5403 .082 Uiso calc R 1 . . H
C36 .2770(4) .5570(2) .5657(4) .0873(16) Uani d . 1 . . C
H36 .3088 .5746 .6315 .105 Uiso calc R 1 . . H
C37 .2951(3) .49315(18) .5250(4) .0641(11) Uani d . 1 . . C
H37 .3379 .4658 .5643 .077 Uiso calc R 1 . . H
C38 .2522(3) .46964(16) .4300(4) .0566(9) Uani d . 1 . . C
H38 .2655 .4259 .4008 .068 Uiso calc R 1 . . H
C39 .1882(3) .50885(16) .3736(3) .0530(9) Uani d . 1 . . C
H39 .1579 .4914 .3065 .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 .0312(10) .0298(10) .0323(11) .0038(8) -.0019(9) .0011(9)
O2 .0306(9) .0310(9) .0236(9) .0039(8) .0036(8) .0006(8)
O3 .0239(9) .0332(9) .0287(9) .0010(8) -.0005(8) -.0052(9)
O4 .0311(9) .0276(9) .0325(10) -.0007(8) .0005(9) .0059(9)
O5 .0266(9) .0308(9) .0250(9) -.0024(8) .0020(8) .0011(8)
O6 .0384(11) .0504(12) .0253(10) -.0139(10) .0052(9) -.0017(10)
O15 .0406(11) .0291(10) .0559(14) .0044(9) -.0075(11) .0020(10)
O16 .0364(10) .0270(9) .0398(11) .0001(8) -.0043(9) -.0034(9)
C1 .0258(13) .0281(13) .0247(12) .0022(11) .0006(11) .0031(11)
C2 .0246(12) .0277(12) .0212(12) -.0004(10) .0017(11) .0027(11)
C3 .0262(12) .0269(12) .0254(12) .0022(11) .0013(11) .0002(11)
C4 .0234(12) .0322(13) .0271(13) -.0010(11) .0002(11) .0020(12)
C5 .0272(13) .0308(13) .0243(13) .0006(11) .0033(11) .0013(11)
C6 .0349(14) .0348(14) .0253(13) -.0074(13) .0015(12) -.0013(12)
C7 .0477(17) .0392(15) .0301(15) -.0071(14) .0087(14) .0029(14)
C8 .0323(13) .0350(14) .0255(13) -.0042(12) .0032(12) .0083(13)
C9 .0326(14) .0398(15) .0377(16) -.0003(12) -.0044(13) .0080(14)
C10 .0489(18) .0394(16) .0328(15) -.0083(14) -.0092(15) .0012(14)
C11 .0522(19) .0400(16) .0395(17) -.0001(15) .0091(16) -.0008(15)
C12 .0353(16) .056(2) .052(2) .0078(15) -.0009(16) .0061(18)
C13 .0403(16) .0488(17) .0306(15) -.0002(14) -.0071(13) .0030(14)
C14 .0288(13) .0315(13) .0320(14) -.0009(11) .0025(12) .0016(12)
C15 .0289(13) .0283(13) .0388(15) -.0039(11) .0047(13) .0043(13)
C17 .0437(17) .0315(15) .0486(18) .0024(13) -.0041(16) -.0084(14)
C18 .0467(17) .0397(16) .0425(18) .0010(14) -.0023(16) -.0090(15)
C19 .0379(15) .0300(14) .0358(15) .0070(12) .0106(13) .0005(13)
C20 .0235(12) .0333(13) .0300(14) -.0036(11) .0041(12) -.0005(12)
C21 .0367(15) .0338(14) .0393(16) -.0013(13) .0087(14) -.0050(14)
C22 .0399(16) .0474(17) .0324(15) -.0050(14) .0105(14) -.0110(15)
C23 .0389(17) .0530(18) .0293(15) -.0066(14) .0060(13) .0036(14)
C24 .0362(15) .0393(15) .0386(17) -.0016(13) .0036(14) .0079(14)
C25 .0307(14) .0344(14) .0329(15) .0005(12) .0041(12) -.0045(13)
C26 .0272(13) .0345(15) .0409(16) .0010(12) -.0017(13) -.0036(13)
C27 .0238(12) .0319(13) .0350(15) .0008(11) -.0059(12) -.0010(12)
C28 .0435(17) .0420(16) .0437(18) -.0054(15) .0085(16) -.0035(15)
C29 .061(2) .0369(17) .069(2) -.0117(17) .012(2) -.0084(18)
C30 .058(2) .0432(18) .054(2) -.0017(17) -.0040(18) -.0149(17)
C31 .0555(19) .0556(19) .0281(15) .0019(17) -.0024(16) -.0100(15)
C32 .0456(17) .0397(16) .0337(16) -.0018(14) -.0012(14) .0023(14)
C33 .053(2) .0376(17) .080(3) -.0132(15) -.018(2) .0167(19)
C34 .0404(16) .0314(14) .0415(17) -.0063(13) .0045(15) .0075(14)
C35 .107(3) .0437(18) .055(2) .033(2) -.024(2) -.0107(18)
C36 .135(4) .061(2) .066(3) .036(3) -.048(3) -.014(2)
C37 .076(3) .047(2) .070(3) .0233(19) -.019(2) .006(2)
C38 .066(2) .0356(16) .068(2) .0091(17) .011(2) -.0027(18)
C39 .068(2) .0364(16) .055(2) -.0025(17) -.0033(19) -.0032(16)
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 C1 . 1.412(3) ?
O1 H1 . .77(3) ?
O2 C19 . 1.422(3) ?
O2 C2 . 1.428(3) ?
O3 C3 . 1.430(3) ?
O3 C26 . 1.438(3) ?
O4 C33 . 1.417(3) ?
O4 C4 . 1.431(3) ?
O5 C1 . 1.431(3) ?
O5 C5 . 1.444(3) ?
O6 C6 . 1.423(3) ?
O6 C7 . 1.430(3) ?
O15 C15 . 1.212(3) ?
O16 C15 . 1.328(3) ?
O16 C17 . 1.464(3) ?
C1 C14 . 1.528(4) ?
C1 C2 . 1.539(3) ?
C2 C3 . 1.525(3) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.529(4) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.526(4) ?
C4 H4 . 1.0000 ?
C5 C6 . 1.525(4) ?
C5 H5 . 1.0000 ?
C6 H61 . .9900 ?
C6 H62 . .9900 ?
C7 C8 . 1.513(4) ?
C7 H71 . .9900 ?
C7 H72 . .9900 ?
C8 C9 . 1.383(4) ?
C8 C13 . 1.389(4) ?
C9 C10 . 1.393(4) ?
C9 H9 . .9500 ?
C10 C11 . 1.379(4) ?
C10 H10 . .9500 ?
C11 C12 . 1.384(4) ?
C11 H11 . .9500 ?
C12 C13 . 1.383(4) ?
C12 H12 . .9500 ?
C13 H13 . .9500 ?
C14 C15 . 1.513(4) ?
C14 H141 . .9900 ?
C14 H142 . .9900 ?
C17 C18 . 1.506(4) ?
C17 H171 . .9900 ?
C17 H172 . .9900 ?
C18 H181 . .9800 ?
C18 H182 . .9800 ?
C18 H183 . .9800 ?
C19 C20 . 1.514(4) ?
C19 H191 . .9900 ?
C19 H192 . .9900 ?
C20 C25 . 1.391(4) ?
C20 C21 . 1.391(4) ?
C21 C22 . 1.379(4) ?
C21 H21 . .9500 ?
C22 C23 . 1.394(4) ?
C22 H22 . .9500 ?
C23 C24 . 1.379(4) ?
C23 H23 . .9500 ?
C24 C25 . 1.389(4) ?
C24 H24 . .9500 ?
C25 H25 . .9500 ?
C26 C27 . 1.501(4) ?
C26 H261 . .9900 ?
C26 H262 . .9900 ?
C27 C32 . 1.387(4) ?
C27 C28 . 1.388(4) ?
C28 C29 . 1.386(4) ?
C28 H28 . .9500 ?
C29 C30 . 1.390(5) ?
C29 H29 . .9500 ?
C30 C31 . 1.372(5) ?
C30 H30 . .9500 ?
C31 C32 . 1.393(4) ?
C31 H31 . .9500 ?
C32 H32 . .9500 ?
C33 C34 . 1.510(4) ?
C33 H331 . .9900 ?
C33 H332 . .9900 ?
C34 C35 . 1.361(5) ?
C34 C39 . 1.375(4) ?
C35 C36 . 1.391(5) ?
C35 H35 . .9500 ?
C36 C37 . 1.375(5) ?
C36 H36 . .9500 ?
C37 C38 . 1.338(5) ?
C37 H37 . .9500 ?
C38 C39 . 1.390(5) ?
C38 H38 . .9500 ?
C39 H39 . .9500 ?