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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/2/00/08/2000830.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_2000830
loop_
_publ_author_name
'Lokaj, J.'
'Siv\'y, P.'
'Ilavsky, D.'
'Marchalin, S.'
'Vrabel, V.'
'Kettmann, V.'
_publ_section_title
;
 Structure of
 (4<i>Z</i>,6<i>Z</i>)-6-acetyl-7-hydroxy-2,4,6-octatriene-4-olide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1063
_journal_page_last               1065
_journal_paper_doi               10.1107/S0108270191013021
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.60(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.266(7)
_cell_length_b                   14.570(10)
_cell_length_c                   7.404(5)
_cell_volume                     947.4(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.66
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      1.350(10)
_exptl_crystal_F_000             408
_cod_data_source_file            ka0011.cif
_cod_data_source_block           ka0011a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        947(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000830
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .5289(3) .7181(2) .1762(4)
C(2) .6513(3) .7813(2) .1958(4)
C(3) .5964(3) .8646(2) .1846(3)
C(4) .4362(2) .8599(2) .1576(3)
C(5) .3339(2) .92410(10) .1464(3)
C(6) .1730(2) .90860(10) .1217(3)
C(7) .0790(3) .8632(2) -.0364(3)
C(8) .1261(3) .8290(2) -.1970(4)
C(9) .1112(3) .9429(2) .2575(3)
C(10) .2054(3) .9955(2) .4234(4)
O(1) .5240(2) .63650(10) .1813(3)
O(2) .3977(2) .76810(10) .1506(2)
O(3) -.0636(2) .84860(10) -.0538(2)
O(4) -.0272(2) .92960(10) .2431(3)
H(C2) .755(2) .7636(15) .213(3)
H(C3) .640(3) .9223(16) .189(3)
H(C5) .368(2) .9861(14) .158(3)
H1(C8) .222(3) .8557(17) -.206(3)
H2(C8) .053(3) .8352(17) -.311(3)
H3(C8) .152(3) .7701(19) -.175(4)
H1(C10) .145(3) 1.0173(16) .507(3)
H2(C10) .283(3) .9620(17) .506(3)
H3(C10) .258(3) 1.0468(17) .395(4)
H(O3) -.082(3) .881(2) .070(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.431(4)
C(1) O(1) 1.191(3)
C(1) O(2) 1.378(3)
C(2) C(3) 1.308(4)
C(3) C(4) 1.434(3)
C(4) O(2) 1.381(3)
C(4) C(5) 1.315(3)
C(5) C(6) 1.460(4)
C(6) C(7) 1.384(3)
C(7) O(3) 1.304(3)
C(7) C(8) 1.478(4)
C(6) C(9) 1.399(4)
C(9) O(4) 1.267(3)
C(9) C(10) 1.474(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15005006