#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012380.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_2012380
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          'C18 H26 O12'
_chemical_formula_moiety         'C18 H26 O12'
_chemical_formula_sum            'C18 H26 O12'
_chemical_formula_weight         434.39
_chemical_melting_point          384.0(10)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.224(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3164(15)
_cell_length_b                   13.038(2)
_cell_length_c                   9.3130(15)
_cell_measurement_temperature    173.0(10)
_cell_volume                     1086.2(3)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.328
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '383-385' was changed to '384.0(10)'
- 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               2012380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O1 .18308(19) .75187(12) .24341(18) .0297(3) Uani d . 1 . . O
H1 .224(5) .758(4) .180(4) .065(11) Uiso d . 1 . . H
O2 .27787(17) .77533(12) .55010(16) .0273(3) Uani d . 1 . . O
O3 -.00010(18) .77229(12) .60306(16) .0281(3) Uani d . 1 . . O
O4 -.24324(17) .74930(12) .31831(16) .0275(3) Uani d . 1 . . O
O5 .03963(17) .90181(11) .21439(16) .0262(3) Uani d . 1 . . O
O6 -.2115(2) .91846(13) -.04618(17) .0337(4) Uani d . 1 . . O
O7 -.2811(3) 1.08360(14) -.0632(2) .0452(5) Uani d . 1 . . O
O10 .3332(3) .85864(14) .0689(2) .0458(5) Uani d . 1 . . O
O11 .3118(2) 1.02873(13) .09877(18) .0336(4) Uani d . 1 . . O
O14 .3901(2) .91622(14) .6718(2) .0380(4) Uani d . 1 . . O
O16 -.0621(5) .6059(2) .5835(3) .0885(11) Uani d . 1 . . O
O18 -.3527(2) .82734(19) .4755(3) .0601(7) Uani d . 1 . . O
C1 .1707(2) .84948(15) .3001(2) .0242(4) Uani d . 1 . . C
C2 .1550(2) .83512(15) .4592(2) .0234(4) Uani d . 1 . . C
H2 .1502 .9033 .5068 .028 Uiso calc R 1 . . H
C3 .0154(2) .77330(16) .4528(2) .0238(4) Uani d . 1 . . C
H3 .0270 .7017 .4193 .029 Uiso calc R 1 . . H
C4 -.1224(2) .82304(16) .3478(2) .0240(4) Uani d . 1 . . C
H4 -.1502 .8868 .3934 .029 Uiso calc R 1 . . H
C5 -.0971(2) .84656(16) .1952(2) .0262(4) Uani d . 1 . . C
H5 -.0944 .7813 .1396 .031 Uiso calc R 1 . . H
C6 -.2212(3) .91510(19) .1055(2) .0322(4) Uani d . 1 . . C
H61 -.3196 .8876 .1077 .039 Uiso calc R 1 . . H
H62 -.2103 .9850 .1487 .039 Uiso calc R 1 . . H
C7 -.2465(3) 1.00845(17) -.1200(2) .0278(4) Uani d . 1 . . C
C8 -.2390(3) .99913(19) -.2782(2) .0329(5) Uani d . 1 . . C
H81 -.3369 .9782 -.3426 .049 Uiso calc R 1 . . H
H82 -.1641 .9476 -.2834 .049 Uiso calc R 1 . . H
H83 -.2112 1.0655 -.3120 .049 Uiso calc R 1 . . H
C9 .2998(2) .92219(17) .2996(2) .0286(4) Uani d . 1 . . C
H91 .2799 .9907 .3359 .034 Uiso calc R 1 . . H
H92 .3937 .8957 .3680 .034 Uiso calc R 1 . . H
C10 .3169(3) .93159(19) .1436(3) .0313(4) Uani d . 1 . . C
C12 .3143(3) 1.0458(2) -.0562(3) .0363(5) Uani d . 1 . . C
H121 .3854 .9974 -.0817 .044 Uiso calc R 1 . . H
H122 .3487 1.1165 -.0670 .044 Uiso calc R 1 . . H
C13 .1610(3) 1.0303(2) -.1613(3) .0425(6) Uani d . 1 . . C
H131 .1308 .9586 -.1569 .064 Uiso calc R 1 . . H
H132 .1626 1.0469 -.2635 .064 Uiso calc R 1 . . H
H133 .0897 1.0752 -.1320 .064 Uiso calc R 1 . . H
C14 .3826(2) .82485(19) .6598(2) .0291(4) Uani d . 1 . . C
C15 .4827(3) .7496(2) .7621(3) .0452(6) Uani d . 1 . . C
H151 .5802 .7814 .8074 .068 Uiso calc R 1 . . H
H152 .4960 .6889 .7050 .068 Uiso calc R 1 . . H
H153 .4375 .7291 .8410 .068 Uiso calc R 1 . . H
C16 -.0337(3) .6819(2) .6579(3) .0434(6) Uani d . 1 . . C
C17 -.0361(4) .6925(3) .8168(3) .0499(7) Uani d . 1 . . C
H171 -.0819 .6314 .8466 .075 Uiso calc R 1 . . H
H172 -.0944 .7533 .8270 .075 Uiso calc R 1 . . H
H173 .0664 .6998 .8811 .075 Uiso calc R 1 . . H
C18 -.3478(2) .75728(19) .3931(3) .0320(5) Uani d . 1 . . C
C19 -.4523(3) .6686(2) .3618(3) .0395(5) Uani d . 1 . . C
H191 -.5253 .6759 .4191 .059 Uiso calc R 1 . . H
H192 -.3958 .6049 .3909 .059 Uiso calc R 1 . . H
H193 -.5045 .6665 .2548 .059 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 .0385(8) .0241(7) .0289(7) .0018(6) .0133(7) -.0028(6)
O2 .0271(7) .0253(7) .0275(7) .0015(6) .0042(6) .0019(6)
O3 .0337(8) .0288(8) .0231(7) -.0019(6) .0100(6) .0047(6)
O4 .0277(7) .0264(7) .0287(7) -.0019(6) .0082(6) -.0038(6)
O5 .0307(8) .0229(7) .0244(6) .0005(6) .0067(6) .0040(5)
O6 .0454(9) .0291(8) .0237(7) .0073(7) .0049(6) .0039(6)
O7 .0691(14) .0318(9) .0347(9) .0120(9) .0143(9) .0040(7)
O10 .0708(13) .0354(9) .0421(9) .0052(9) .0335(10) .0009(8)
O11 .0451(10) .0311(8) .0291(8) -.0071(7) .0176(7) .0000(6)
O14 .0384(9) .0347(9) .0371(8) -.0038(7) .0043(7) -.0066(7)
O16 .178(3) .0447(13) .0454(12) -.0422(17) .0352(17) .0026(10)
O18 .0420(11) .0660(14) .0817(15) -.0202(10) .0330(11) -.0465(13)
C1 .0294(10) .0214(9) .0229(8) .0004(7) .0091(7) .0011(7)
C2 .0269(9) .0225(9) .0204(8) .0010(8) .0060(7) .0018(7)
C3 .0274(9) .0250(9) .0190(8) -.0003(7) .0067(7) .0012(7)
C4 .0256(9) .0217(8) .0240(9) .0001(7) .0058(7) .0000(7)
C5 .0305(10) .0243(9) .0225(9) .0015(8) .0052(7) .0004(7)
C6 .0349(11) .0354(11) .0249(9) .0088(10) .0062(8) .0048(9)
C7 .0256(10) .0283(10) .0259(9) .0003(8) .0013(8) .0042(8)
C8 .0365(12) .0324(11) .0272(10) .0004(9) .0045(9) .0031(9)
C9 .0331(10) .0279(10) .0278(9) -.0057(9) .0137(8) .0000(8)
C10 .0328(11) .0340(11) .0313(10) -.0009(9) .0159(9) .0006(9)
C12 .0439(13) .0394(12) .0297(11) -.0073(11) .0169(10) .0046(9)
C13 .0480(15) .0428(14) .0371(12) -.0021(12) .0126(11) .0053(11)
C14 .0276(10) .0351(11) .0245(9) -.0012(9) .0071(8) -.0001(8)
C15 .0401(13) .0480(15) .0396(12) .0053(12) -.0021(11) .0064(12)
C16 .0573(16) .0396(13) .0325(12) -.0143(12) .0115(11) .0093(10)
C17 .0624(19) .0578(18) .0319(12) -.0058(15) .0173(12) .0142(12)
C18 .0244(10) .0359(12) .0346(10) -.0018(9) .0065(8) -.0079(9)
C19 .0302(11) .0410(13) .0497(14) -.0089(10) .0151(10) -.0116(11)
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 . 1.395(2) ?
O1 H1 . .79(4) ?
O2 C14 . 1.362(3) ?
O2 C2 . 1.447(2) ?
O3 C16 . 1.356(3) ?
O3 C3 . 1.446(2) ?
O4 C18 . 1.351(3) ?
O4 C4 . 1.447(3) ?
O5 C5 . 1.431(3) ?
O5 C1 . 1.431(3) ?
O6 C7 . 1.353(3) ?
O6 C6 . 1.441(3) ?
O7 C7 . 1.199(3) ?
O10 C10 . 1.213(3) ?
O11 C10 . 1.330(3) ?
O11 C12 . 1.467(3) ?
O14 C14 . 1.197(3) ?
O16 C16 . 1.195(4) ?
O18 C18 . 1.202(3) ?
C1 C9 . 1.532(3) ?
C1 C2 . 1.541(3) ?
C2 C3 . 1.517(3) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.524(3) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.535(3) ?
C4 H4 . 1.0000 ?
C5 C6 . 1.514(3) ?
C5 H5 . 1.0000 ?
C6 H61 . .9900 ?
C6 H62 . .9900 ?
C7 C8 . 1.500(3) ?
C8 H81 . .9800 ?
C8 H82 . .9800 ?
C8 H83 . .9800 ?
C9 C10 . 1.511(3) ?
C9 H91 . .9900 ?
C9 H92 . .9900 ?
C12 C13 . 1.502(4) ?
C12 H121 . .9900 ?
C12 H122 . .9900 ?
C13 H131 . .9800 ?
C13 H132 . .9800 ?
C13 H133 . .9800 ?
C14 C15 . 1.498(3) ?
C15 H151 . .9800 ?
C15 H152 . .9800 ?
C15 H153 . .9800 ?
C16 C17 . 1.493(4) ?
C17 H171 . .9800 ?
C17 H172 . .9800 ?
C17 H173 . .9800 ?
C18 C19 . 1.487(3) ?
C19 H191 . .9800 ?
C19 H192 . .9800 ?
C19 H193 . .9800 ?