#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011929.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_2011929
loop_
_publ_author_name
'Zhang, Shusheng'
'Wang, Zhongwei'
'Li, Ming'
'Jiao, Kui'
'Razak, Ibrahim Abdul'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
_publ_section_title
;
O-Ethyl and O-methyl
N-(2,3,4,6-tetra-O-acetyl-\b-d-glucopyranosyl)carbamothiates
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              566
_journal_page_last               568
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H25 N O10 S'
_chemical_formula_sum            'C17 H25 N O10 S'
_chemical_formula_weight         435.44
_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                 100.8100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7492(2)
_cell_length_b                   10.4470(3)
_cell_length_c                   14.3852(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1143.90(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.264
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011929
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
S1 .54892(17) .41399(11) .68914(9) .0918(4) Uani d . 1 . . S
O1 .4248(3) .7520(2) .67308(15) .0507(6) Uani d . 1 . . O
O2 .4085(4) .6917(3) .92413(18) .0676(7) Uani d . 1 . . O
O3 .5855(7) .8385(5) 1.0070(2) .148(2) Uani d . 1 . . O
O4 .1738(3) .9040(3) .87532(16) .0582(6) Uani d . 1 . . O
O5 -.0952(5) .8271(5) .8781(3) .1202(15) Uani d . 1 . . O
O6 -.0114(3) .8894(2) .67380(16) .0533(6) Uani d . 1 . . O
O7 .0183(5) 1.1020(3) .6976(4) .1301(17) Uani d . 1 . . O
O8 .2991(3) .9635(2) .54130(18) .0623(7) Uani d . 1 . . O
O9 .0417(4) 1.0440(4) .4639(3) .1103(13) Uani d . 1 . . O
C1 .4486(4) .6790(3) .7602(2) .0502(8) Uani d . 1 . . C
H1A .3712 .6041 .7513 .060 Uiso calc R 1 . . H
C2 .3987(4) .7655(3) .8376(2) .0503(8) Uani d . 1 . . C
H2A .4778 .8394 .8488 .060 Uiso calc R 1 . . H
C3 .2075(4) .8103(3) .8068(2) .0483(8) Uani d . 1 . . C
H3A .1282 .7372 .8070 .058 Uiso calc R 1 . . H
C4 .1765(4) .8705(3) .7081(2) .0481(8) Uani d . 1 . . C
H4A .2381 .9526 .7102 .058 Uiso calc R 1 . . H
C5 .2428(4) .7787(3) .6370(2) .0491(8) Uani d . 1 . . C
H5A .1763 .6985 .6336 .059 Uiso calc R 1 . . H
C6 .5073(6) .7404(5) 1.0049(3) .0703(11) Uani d . 1 . . C
C7 .4978(7) .6552(5) 1.0893(3) .0891(15) Uani d . 1 . . C
H7A .4821 .5678 1.0686 .134 Uiso calc R 1 A 1 H
H7B .4005 .6809 1.1175 .134 Uiso calc R 1 A 1 H
H7C .6048 .6628 1.1349 .134 Uiso calc R 1 A 1 H
H7D .5103 .7073 1.1451 .134 Uiso d PR .00 A 2 H
H7E .5913 .5936 1.0965 .134 Uiso d PR .00 A 2 H
H7F .3870 .6114 1.0800 .134 Uiso d PR .00 A 2 H
C8 .0176(5) .9053(5) .9042(3) .0702(11) Uani d . 1 . . C
C9 .0058(8) 1.0167(7) .9677(4) .113(2) Uani d . 1 . . C
H9A .1140 1.0639 .9770 .169 Uiso calc R 1 . . H
H9B -.0149 .9865 1.0277 .169 Uiso calc R 1 . . H
H9C -.0892 1.0714 .9394 .169 Uiso calc R 1 . . H
C10 -.0754(5) 1.0119(4) .6721(3) .0715(11) Uani d . 1 . . C
C11 -.2685(6) 1.0154(5) .6351(4) .0993(16) Uani d . 1 . . C
H11A -.2998 .9483 .5894 .149 Uiso calc R 1 B 1 H
H11B -.2999 1.0967 .6055 .149 Uiso calc R 1 B 1 H
H11C -.3302 1.0035 .6864 .149 Uiso calc R 1 B 1 H
H11D -.3203 1.0840 .6648 .149 Uiso d PR .00 B 2 H
H11E -.3198 .9356 .6487 .149 Uiso d PR .00 B 2 H
H11F -.2898 1.0288 .5679 .149 Uiso d PR .00 B 2 H
C12 .2244(5) .8342(4) .5378(3) .0611(10) Uani d . 1 . . C
H12A .2846 .7794 .4998 .073 Uiso calc R 1 . . H
H12B .1012 .8372 .5083 .073 Uiso calc R 1 . . H
C13 .1950(6) 1.0590(4) .4987(3) .0714(11) Uani d . 1 . . C
C14 .2937(6) 1.1830(5) .5060(4) .0982(17) Uani d . 1 . . C
H14A .3959 1.1769 .5552 .147 Uiso calc R 1 C 1 H
H14B .2194 1.2507 .5206 .147 Uiso calc R 1 C 1 H
H14C .3290 1.2009 .4468 .147 Uiso calc R 1 C 1 H
H14D .2336 1.2422 .4600 .147 Uiso d PR .00 C 2 H
H14E .4102 1.1685 .4944 .147 Uiso d PR .00 C 2 H
H14F .3004 1.2179 .5683 .147 Uiso d PR .00 C 2 H
N15 .6291(4) .6375(3) .7831(2) .0607(8) Uani d D 1 . . N
C16 .6819(5) .5210(4) .7519(2) .0595(10) Uani d . 1 . . C
O17 .8546(4) .5099(3) .7795(2) .0864(9) Uani d . 1 . . O
C18 .9330(6) .3859(6) .7584(4) .1087(19) Uani d D 1 . . C
H18A .8999 .3659 .6916 .130 Uiso calc R 1 . . H
H18B .8925 .3174 .7944 .130 Uiso calc R 1 . . H
C19 1.1273(7) .4004(8) .7855(7) .168(3) Uani d D 1 . . C
H19A 1.1832 .3221 .7725 .252 Uiso calc R 1 . . H
H19B 1.1584 .4196 .8517 .252 Uiso calc R 1 . . H
H19C 1.1655 .4687 .7496 .252 Uiso calc R 1 . . H
H15A .711(4) .695(3) .807(3) .097(16) 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
S1 .0850(9) .0737(8) .1087(9) .0072(6) -.0027(7) -.0385(7)
O1 .0303(13) .0560(13) .0617(14) .0111(10) -.0016(9) -.0068(11)
O2 .0764(19) .0550(15) .0611(16) -.0001(13) -.0139(13) .0018(12)
O3 .170(4) .181(5) .071(2) -.106(4) -.038(2) .018(2)
O4 .0429(15) .0624(14) .0667(14) -.0031(12) .0036(10) -.0150(13)
O5 .063(2) .177(4) .128(3) -.050(2) .037(2) -.045(3)
O6 .0282(12) .0520(13) .0735(14) .0059(10) -.0062(10) -.0030(11)
O7 .060(2) .0587(19) .254(5) .0127(16) -.016(3) -.039(3)
O8 .0381(14) .0723(17) .0712(15) .0046(12) -.0032(10) .0120(13)
O9 .051(2) .098(3) .162(3) .0101(17) -.0326(19) .026(2)
C1 .037(2) .0466(18) .061(2) .0003(15) -.0080(14) .0001(16)
C2 .042(2) .0503(18) .0512(19) .0025(15) -.0088(13) -.0019(15)
C3 .0349(19) .0472(17) .059(2) -.0026(14) .0001(13) -.0060(15)
C4 .0294(17) .0507(18) .0593(19) -.0007(14) -.0041(13) -.0102(15)
C5 .0303(18) .0511(18) .060(2) .0040(14) -.0067(13) -.0078(16)
C6 .057(3) .087(3) .061(2) -.011(2) -.0037(17) -.006(2)
C7 .107(4) .094(3) .061(3) .005(3) .001(2) .000(2)
C8 .037(2) .100(3) .072(2) -.007(2) .0088(17) -.008(2)
C9 .091(4) .153(5) .101(4) .003(4) .036(3) -.049(4)
C10 .047(2) .061(2) .102(3) .018(2) .001(2) -.005(2)
C11 .045(3) .093(4) .154(4) .025(3) .003(3) .011(3)
C12 .043(2) .072(2) .064(2) .0073(18) -.0034(16) -.0057(19)
C13 .053(3) .076(3) .078(3) .016(2) -.0061(19) .018(2)
C14 .063(3) .083(3) .141(5) -.002(3) .000(3) .040(3)
N15 .0380(19) .0536(17) .081(2) .0081(14) -.0122(14) -.0122(16)
C16 .056(3) .055(2) .062(2) .0209(18) -.0045(16) -.0016(17)
O17 .0607(19) .0795(19) .107(2) .0341(16) -.0151(15) -.0197(18)
C18 .084(4) .112(4) .119(4) .057(3) -.010(3) -.028(3)
C19 .088(5) .122(5) .287(10) .020(5) .021(5) -.067(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
S1 C16 . 1.667(4) ?
O1 C5 . 1.436(4) yes
O1 C1 . 1.449(4) yes
O2 C6 . 1.365(5) ?
O2 C2 . 1.454(4) ?
O3 C6 . 1.188(6) ?
O4 C8 . 1.352(4) ?
O4 C3 . 1.447(4) ?
O5 C8 . 1.204(6) ?
O6 C10 . 1.371(5) ?
O6 C4 . 1.461(4) ?
O7 C10 . 1.204(5) ?
O8 C13 . 1.355(5) ?
O8 C12 . 1.467(5) ?
O9 C13 . 1.209(5) ?
C1 N15 . 1.442(4) ?
C1 C2 . 1.538(5) yes
C2 C3 . 1.538(5) yes
C3 C4 . 1.530(5) yes
C4 C5 . 1.558(4) yes
C5 C12 . 1.521(5) ?
C6 C7 . 1.517(7) ?
C8 C9 . 1.493(7) ?
C10 C11 . 1.492(6) ?
C13 C14 . 1.498(7) ?
N15 C16 . 1.385(5) ?
C16 O17 . 1.328(4) ?
O17 C18 . 1.486(6) ?
C18 C19 . 1.490(8) ?