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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000183
loop_
_publ_author_name
'Kopf, J.'
'Topf, C.'
'Morf, M.'
'Zimmer, B.'
'K\"oll, P.'
_publ_section_title
;
 Structure of
 1,2,3,4,5,6-hexa-<i>O</i>-acetyl-<small>D</small>-glucitol (sorbitol
 hexaacetate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2425
_journal_page_last               2428
_journal_paper_doi               10.1107/S0108270191004924
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H26 O12'
_chemical_formula_weight         434.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.98(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2510(10)
_cell_length_b                   8.3700(10)
_cell_length_c                   12.5480(10)
_cell_volume                     1070.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             460
_cod_data_source_file            ab0200.cif
_cod_data_source_block           ab0200a
_cod_original_cell_volume        1071.0(2)
_cod_database_code               2000183
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
O(1) 1.1176(3) .1826(4) .1624(2) .0508(7)
O(2) 1.0596(3) .4008(4) .3199(2) .0414(7)
O(3) .8653(3) .1725 .2405(2) .0395(6)
O(4) .7990(3) .4016(4) .3889(2) .0445(7)
O(5) .5845(3) .3631(4) .1446(2) .0454(7)
O(6) .5222(3) .5975(4) .2962(3) .0588(7)
O(11) 1.1456(4) .1249(5) -.0074(2) .0704(7)
O(21) 1.1738(4) .6235(5) .2924(3) .0795(8)
O(31) .8112(4) .0960(5) .0701(3) .0744(7)
O(41) .8714(4) .6546(5) .4041(3) .0707(7)
O(51) .4711(4) .1386(6) .1500(3) .0965(8)
O(61) .5250(5) .6607(6) .4686(3) .0921(8)
C(1) 1.0782(5) .3446(6) .1317(3) .0502(8)
C(2) .9942(4) .4114(6) .2123(3) .0391(7)
C(3) .8594(4) .3385(5) .2097(3) .0370(8)
C(4) .7629(4) .4217(6) .2756(3) .0383(7)
C(5) .6246(5) .3504(6) .2573(3) .0435(8)
C(6) .5275(5) .4292(6) .3222(4) .0577(8)
C(11) 1.1488(4) .0859(6) .0842(4) .0475(8)
C(12) 1.1887(5) -.0764(7) .1253(4) .0633(8)
C(21) 1.1474(5) .5185(6) .3513(4) .0533(8)
C(22) 1.2023(5) .4963(7) .4622(4) .0666(8)
C(31) .8385(4) .0615(5) .1628(4) .0442(8)
C(32) .8438(5) -.1027(6) .2060(4) .0608(8)
C(41) .8476(5) .5306(6) .4456(3) .0506(8)
C(42) .8673(5) .4974(7) .5621(4) .0669(8)
C(51) .5076(5) .2469(6) .0990(4) .0526(8)
C(52) .4749(6) .2673(8) -.0174(4) .0795(8)
C(61) .5191(5) .7001(7) .3778(4) .0539(8)
C(62) .5031(6) .8654(7) .3379(4) .0748(8)
H(11) 1.1620(10) .3910(10) .1220(10) ?
H(12) 1.0290(10) .3380(10) .0610(10) ?
H(2) .9790(10) .5200(10) .1900(10) ?
H(3) .8310(10) .3490(10) .1340(10) ?
H(4) .7630(10) .5330(10) .2600(10) ?
H(5) .6470(10) .2400(10) .2750(10) ?
H(61) .4400(10) .3860(10) .3050(10) ?
H(62) .5540(10) .4060(10) .3950(10) ?
H(121) 1.2130(10) -.1430(10) .0700(10) ?
H(122) 1.1250(10) -.1250(10) .1620(10) ?
H(123) 1.2630(10) -.0600(10) .1740(10) ?
H(221) 1.2730(10) .5670(10) .4840(10) ?
H(222) 1.2380(10) .3900(10) .4640(10) ?
H(223) 1.1380(10) .5010(10) .5090(10) ?
H(321) .8160(10) -.1780(10) .1570(10) ?
H(322) .7910(10) -.1120(10) .2630(10) ?
H(323) .9290(10) -.1230(10) .2360(10) ?
H(421) .9080(10) .5840(10) .6000(10) ?
H(422) .9260(10) .4080(10) .5640(10) ?
H(423) .7930(10) .4650(10) .5980(10) ?
H(521) .4210(10) .1860(10) -.0530(10) ?
H(522) .5550(10) .2720(10) -.0460(10) ?
H(523) .4340(10) .3680(10) -.0340(10) ?
H(621) .4920(10) .9480(10) .3910(10) ?
H(622) .4240(10) .8700(10) .2880(10) ?
H(623) .5730(10) .8970(10) .3010(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.455(6)
O(2) C(2) 1.446(5)
O(3) C(3) 1.442(4)
O(4) C(4) 1.441(5)
O(5) C(5) 1.435(5)
O(6) C(6) 1.446(6)
O(11) C(11) 1.192(6)
O(31) C(31) 1.203(6)
O(51) C(51) 1.192(7)
C(1) C(2) 1.503(6)
C(3) C(4) 1.523(6)
C(5) C(6) 1.503(7)
C(21) C(22) 1.458(7)
C(41) C(42) 1.481(6)
C(61) C(62) 1.475(8)
O(1) C(11) 1.336(6)
O(2) C(21) 1.365(6)
O(3) C(31) 1.354(5)
O(4) C(41) 1.359(6)
O(5) C(51) 1.342(6)
O(6) C(61) 1.339(6)
O(21) C(21) 1.197(6)
O(41) C(41) 1.198(6)
O(61) C(61) 1.182(6)
C(2) C(3) 1.508(6)
C(4) C(5) 1.534(7)
C(11) C(12) 1.495(8)
C(31) C(32) 1.476(7)
C(51) C(52) 1.474(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9802952