#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011930.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_2011930
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  566
_journal_page_last  568
_publ_section_title
;
O-Ethyl and O-methyl
N-(2,3,4,6-tetra-O-acetyl-\b-d-glucopyranosyl)carbamothiates
;
loop_
_publ_author_name
  'Zhang, Shusheng'
  'Wang, Zhongwei'
  'Li, Ming'
  'Jiao, Kui'
  'Razak, Ibrahim Abdul'
  'Shanmuga Sundara Raj, S.'
  'Fun, Hoong-Kun'
_chemical_formula_moiety  'C16 H23 N O10 S'
_chemical_formula_sum  'C16 H23 N O10 S'
_chemical_formula_weight  421.41
_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  7.3543(2)
_cell_length_b  10.25550(10)
_cell_length_c  14.0142(4)
_cell_angle_alpha  90
_cell_angle_beta  100.684(2)
_cell_angle_gamma  90
_cell_volume  1038.66(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.347
_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
  S1  .4058(2)  .47378(15)  .30340(12)  .0675(5) Uani d . 1 . . S
  O1  .5576(4)  .8095(3)  .3225(2)  .0396(8) Uani d . 1 . . O
  O2  .5575(5)  .7557(4)  .0647(2)  .0503(9) Uani d . 1 . . O
  O3  .4038(6)  .9201(5)  -.0190(3)  .0806(14) Uani d . 1 . . O
  O4  .8071(4)  .9680(4)  .1122(2)  .0427(8) Uani d . 1 . . O
  O5 1.0902(6)  .8938(6)  .1109(4)  .0936(18) Uani d . 1 . . O
  O6 1.0039(4)  .9559(3)  .3143(2)  .0434(8) Uani d . 1 . . O
  O7  .9609(6) 1.1694(4)  .2877(4)  .0901(16) Uani d . 1 . . O
  O8  .6980(4) 1.0214(4)  .4549(3)  .0511(10) Uani d . 1 . . O
  O9  .9684(5) 1.1029(5)  .5307(3)  .0795(14) Uani d . 1 . . O
  O17  .0900(5)  .5878(4)  .2208(3)  .0601(10) Uani d . 1 . . O
  C1  .5251(6)  .7396(5)  .2322(3)  .0387(11) Uani d . 1 . . C
  H1A  .6041  .6619  .2382  .046 Uiso calc R 1 . . H
  C2  .5748(6)  .8280(5)  .1541(3)  .0385(11) Uani d . 1 . . C
  H2A  .4926  .9040  .1450  .046 Uiso calc R 1 . . H
  C3  .7743(6)  .8717(5)  .1825(3)  .0362(10) Uani d . 1 . . C
  H3A  .8567  .7969  .1808  .043 Uiso calc R 1 . . H
  C4  .8099(6)  .9309(4)  .2829(3)  .0331(10) Uani d . 1 . . C
  H4A  .7411 1.0129  .2819  .040 Uiso calc R 1 . . H
  C5  .7482(6)  .8377(5)  .3552(3)  .0380(11) Uani d . 1 . . C
  H5A  .8190  .7565  .3564  .046 Uiso calc R 1 . . H
  C6  .4684(7)  .8124(6)  -.0183(4)  .0509(13) Uani d . 1 . . C
  C7  .4799(10)  .7301(8)  -.1036(4)  .076(2) Uani d . 1 . . C
  H7A  .5381  .6488  -.0822  .115 Uiso calc R 1 . . H
  H7B  .5514  .7742  -.1445  .115 Uiso calc R 1 . . H
  H7C  .3576  .7140  -.1394  .115 Uiso calc R 1 . . H
  C8  .9686(7)  .9711(6)  .0835(3)  .0517(13) Uani d . 1 . . C
  C9  .9858(9) 1.0827(8)  .0198(5)  .086(2) Uani d . 1 . . C
  H9A 1.1047 1.0804  .0008  .129 Uiso calc R 1 . . H
  H9B  .9736 1.1624  .0540  .129 Uiso calc R 1 . . H
  H9C  .8903 1.0782  -.0370  .129 Uiso calc R 1 . . H
  C10 1.0628(7) 1.0796(6)  .3143(4)  .0532(13) Uani d . 1 . . C
  C11 1.2664(7) 1.0899(7)  .3510(5)  .0754(19) Uani d . 1 . . C
  H11A 1.3163 1.0047  .3677  .113 Uiso calc R 1 . . H
  H11B 1.2889 1.1449  .4074  .113 Uiso calc R 1 . . H
  H11C 1.3248 1.1268  .3014  .113 Uiso calc R 1 . . H
  C12  .7739(7)  .8915(6)  .4567(4)  .0504(13) Uani d . 1 . . C
  H12A  .7123  .8355  .4966  .060 Uiso calc R 1 . . H
  H12B  .9046  .8937  .4851  .060 Uiso calc R 1 . . H
  C13  .8081(7) 1.1198(6)  .4972(4)  .0529(14) Uani d . 1 . . C
  C14  .7078(9) 1.2424(8)  .4920(6)  .085(2) Uani d . 1 . . C
  H14A  .5814 1.2283  .4614  .127 Uiso calc R 1 . . H
  H14B  .7637 1.3041  .4548  .127 Uiso calc R 1 . . H
  H14C  .7120 1.2757  .5564  .127 Uiso calc R 1 . . H
  N15  .3383(6)  .7011(4)  .2131(3)  .0436(10) Uani d . 1 . . N
  C16  .2752(7)  .5893(5)  .2442(3)  .0438(12) Uani d . 1 . . C
  C17  -.0065(9)  .4700(8)  .2397(5)  .085(2) Uani d . 1 . . C
  H17A  -.1374  .4825  .2195  .127 Uiso calc R 1 . . H
  H17B  .0209  .4507  .3078  .127 Uiso calc R 1 . . H
  H17C  .0332  .3988  .2040  .127 Uiso calc R 1 . . H
  H15A  .266(7)  .751(7)  .182(4)  .054(17) Uiso 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  .0786(10)  .0332(8)  .0893(10)  .0010(8)  .0122(8)  .0217(8)
  O1  .0426(17)  .034(2)  .0411(18)  -.0076(15)  .0050(13)  .0013(14)
  O2  .069(2)  .032(2)  .0442(19)  -.0083(17)  -.0040(16)  -.0023(15)
  O3  .099(3)  .083(4)  .055(2)  .034(3)  .002(2)  .008(2)
  O4  .0471(18)  .0334(19)  .0484(18)  -.0001(15)  .0106(14)  .0134(16)
  O5  .073(3)  .108(5)  .112(4)  .038(3)  .049(3)  .058(3)
  O6  .0382(16)  .028(2)  .0606(19)  -.0044(14)  .0007(14)  .0012(16)
  O7  .077(3)  .025(3)  .156(5)  -.013(2)  -.009(3)  .018(3)
  O8  .0448(19)  .050(3)  .055(2)  -.0065(17)  .0011(15)  -.0137(17)
  O9  .059(3)  .063(3)  .104(3)  -.010(2)  -.019(2)  -.020(3)
  O17  .057(2)  .036(2)  .082(3)  -.0200(18)  -.0024(18)  .011(2)
  C1  .043(2)  .025(3)  .046(3)  -.005(2)  .005(2)  .001(2)
  C2  .054(3)  .024(3)  .036(2)  .001(2)  .004(2)  .0009(19)
  C3  .045(3)  .025(3)  .037(2)  -.004(2)  .0046(19)  .0097(19)
  C4  .032(2)  .021(2)  .044(2)  -.0019(18)  .0028(18)  .0045(18)
  C5  .038(2)  .026(3)  .046(3)  -.002(2)  -.002(2)  .001(2)
  C6  .055(3)  .052(4)  .043(3)  -.007(3)  .002(2)  .004(3)
  C7  .113(5)  .067(5)  .048(3)  -.027(4)  .009(3)  -.007(3)
  C8  .053(3)  .056(4)  .048(3)  .008(3)  .014(2)  .016(3)
  C9  .083(4)  .089(6)  .095(5)  .008(4)  .039(4)  .053(5)
  C10  .057(3)  .031(3)  .070(3)  -.013(3)  .007(3)  -.003(3)
  C11  .055(3)  .057(5)  .111(5)  -.016(3)  .007(3)  -.009(4)
  C12  .051(3)  .051(4)  .045(3)  -.006(3)  -.005(2)  .003(2)
  C13  .046(3)  .056(4)  .055(3)  -.011(3)  .006(2)  -.018(3)
  C14  .077(4)  .066(5)  .107(5)  .004(4)  .008(4)  -.030(4)
  N15  .044(2)  .025(2)  .055(3)  -.0052(19)  -.0097(19)  .0059(19)
  C16  .052(3)  .024(3)  .051(3)  -.004(2)  -.002(2)  .001(2)
  C17  .081(4)  .063(5)  .103(5)  -.046(4)  -.001(4)  .020(4)
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 . 1.648(5) ?
  O1 C5 . 1.422(5) yes
  O1 C1 . 1.436(5) yes
  O2 C6 . 1.356(6) ?
  O2 C2 . 1.440(6) ?
  O3 C6 . 1.203(7) ?
  O4 C8 . 1.323(6) ?
  O4 C3 . 1.447(5) ?
  O5 C8 . 1.203(7) ?
  O6 C10 . 1.341(6) ?
  O6 C4 . 1.436(5) ?
  O7 C10 . 1.202(7) ?
  O8 C13 . 1.359(6) ?
  O8 C12 . 1.443(7) ?
  O9 C13 . 1.198(6) ?
  O17 C16 . 1.341(5) ?
  O17 C17 . 1.450(7) ?
  C1 N15 . 1.407(6) ?
  C1 C2 . 1.517(6) yes
  C2 C3 . 1.515(6) yes
  C3 C4 . 1.510(6) yes
  C4 C5 . 1.522(6) yes
  C5 C12 . 1.506(7) ?
  C6 C7 . 1.477(9) ?
  C8 C9 . 1.472(8) ?
  C10 C11 . 1.494(8) ?
  C13 C14 . 1.453(10) ?
  N15 C16 . 1.341(6) ?