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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/2/00/06/2000629.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_2000629
loop_
_publ_author_name
'Garcia, J. G.'
'Voll, R. J.'
'Fronczek, F. R.'
'Younathan, E. S.'
_publ_section_title
;
 Structure of 2,5:3,4-dianhydro-<small>D</small>-altritol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1692
_journal_page_last               1694
_journal_paper_doi               10.1107/S0108270192001057
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C6 H10 O4'
_chemical_formula_weight         146.1
_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                   7.6209(2)
_cell_length_b                   9.1292(3)
_cell_length_c                   9.6135(5)
_cell_volume                     668.84(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.115
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             312
_cod_data_source_file            hh0600.cif
_cod_data_source_block           hh0600a
_cod_original_cell_volume        668.80(10)
_cod_database_code               2000629
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .33327(8) .32320(9) .82080(7)
O2 .65650(10) .40590(10) .98312(9)
O3 -.04410(10) .28810(10) .87091(8)
O4 .34750(10) .33600(10) .54152(7)
C1 .59730(10) .47050(10) .85720(10)
C2 .50220(10) .36210(10) .76500(10)
C3 .4637(2) .4256(2) .62410(10)
C4 .2771(2) .45810(10) .61860(10)
C5 .19880(10) .41010(10) .75486(9)
C6 .03550(10) .3181(2) .74010(10)
H2O .751(2) .3590(10) .9590(10)
H3O .024(2) .233(2) .9130(10)
H1a .692(2) .514(2) .8080(10)
H1b .524(2) .555(2) .8800(10)
H2 .565(2) .271(2) .763(2)
H3 .546(2) .471(2) .5740(10)
H4 .231(2) .5390(10) .5630(10)
H5 .171(2) .493(2) .8090(10)
H6a -.046(2) .376(2) .6830(10)
H6b .063(2) .226(2) .6900(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C2 1.4390(10)
O1 C5 1.4430(10)
O2 C1 1.4200(10)
O3 C6 1.4230(10)
O4 C3 1.444(2)
O4 C4 1.4420(10)
O2 H2O .870(10)
O3 H3O .83(2)
C1 H1a .950(10)
C1 H1b .970(10)
C2 H2 .96(2)
C1 C2 1.514(2)
C2 C3 1.502(2)
C3 C4 1.454(2)
C4 C5 1.5040(10)
C5 C6 1.508(2)
C3 H3 .890(10)
C4 H4 .980(10)
C5 H5 .940(10)
C6 H6a .980(10)
C6 H6b .990(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 196285