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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/01/2000196.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_2000196
loop_
_publ_author_name
'Ammon, H. L.'
'DeShong, P.'
'Lessen, T. A.'
_publ_section_title
;Structure of
 (2'R*,5S*)-(+-)-5-(tetrahydro-2'H-pyran-2'-yl)-2(5H)-furanone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2488
_journal_page_last               2489
_journal_paper_doi               10.1107/S0108270191006248
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C9 H12 O3'
_chemical_formula_weight         168.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.329(9)
_cell_angle_beta                 100.780(10)
_cell_angle_gamma                99.820(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5385(6)
_cell_length_b                   8.5430(10)
_cell_length_c                   10.3730(10)
_cell_volume                     426.13(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.82
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             180
_cod_data_source_file            cr0339.cif
_cod_data_source_block           cr0339a
_cod_original_cell_volume        426.2(2)
_cod_database_code               2000196
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .9996(2) .44950(10) .14770(10)
O2 1.1431(3) .74140(10) .22380(10)
O3 .7787(2) .11620(10) .14300(10)
C1 1.1877(3) .6000(2) .19020(10)
C2 1.4297(3) .5511(2) .1845(2)
C3 1.3843(2) .3798(2) .1418(2)
C4 1.1072(2) .3006(2) .11330(10)
C5 1.0450(2) .20010(10) .20100(10)
C6 .6918(3) .0082(2) .2104(2)
C7 .7462(3) .1131(2) .3726(2)
C8 1.0281(4) .2045(2) .4404(2)
C9 1.1196(3) .3145(2) .36510(10)
H2 1.590(4) .635(3) .215(2)
H3 1.498(4) .306(3) .122(2)
H4 1.025(3) .214(2) .007(2)
H5 1.131(3) .108(2) .1810(10)
H6A .774(3) -.091(2) .190(2)
H6E .495(4) -.049(3) .157(2)
H7A .652(5) .201(3) .399(2)
H7E .681(5) .027(3) .407(3)
H8A 1.128(4) .121(3) .428(2)
H8E 1.071(4) .283(3) .538(2)
H9A 1.050(4) .408(2) .381(2)
H9E 1.301(4) .363(3) .399(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.362(2)
O1 C4 1.4420(10)
O2 C1 1.201(2)
O3 C5 1.4200(10)
O3 C6 1.434(2)
C1 C2 1.475(2)
C2 C3 1.312(2)
C3 C4 1.490(2)
C4 C5 1.522(2)
C5 C9 1.518(2)
C6 C7 1.499(2)
C7 C8 1.510(3)
C8 C9 1.522(2)
