#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100117.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_8100117
loop_
_publ_author_name
'Li, Xia'
'Zou, Ying-Quan'
_publ_section_title
;
Crystal structure of 1-(2-furyl)-3-(p-methoxyphenyl)-1,3-propanedione, 
C₁₄H₁₂O₄, the enol form
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               282
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C14 H12 O4'
_chemical_formula_sum            'C14 H12 O4'
_chemical_formula_weight         244.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.871(3)
_cell_length_b                   7.564(2)
_cell_length_c                   29.083(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2391.6(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.357
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37644(16) 0.2333(3) 0.33345(6) 0.0690(5) Uani 1 8 c d . . .
O2 O 0.67033(17) 0.0322(3) 0.33876(6) 0.0711(6) Uani 1 8 c d . . .
H2A H 0.7152 0.0079 0.3605 0.107 Uiso 1 8 c calc R . .
O3 O 0.74172(15) 0.0256(2) 0.42027(6) 0.0611(5) Uani 1 8 c d . . .
O4 O 0.59961(15) 0.2454(2) 0.62132(5) 0.0610(5) Uani 1 8 c d . . .
C1 C 0.4793(2) 0.1471(3) 0.31916(8) 0.0554(6) Uani 1 8 c d . . .
C2 C 0.4702(3) 0.1093(5) 0.27448(9) 0.0802(9) Uani 1 8 c d . . .
H2 H 0.5281 0.0507 0.2566 0.096 Uiso 1 8 c calc R . .
C3 C 0.3557(3) 0.1755(5) 0.25976(10) 0.0918(10) Uani 1 8 c d . . .
H3 H 0.3235 0.1686 0.2302 0.110 Uiso 1 8 c calc R . .
C4 C 0.3027(3) 0.2496(4) 0.29601(10) 0.0775(9) Uani 1 8 c d . . .
H4 H 0.2262 0.3046 0.2958 0.093 Uiso 1 8 c calc R . .
C5 C 0.5719(2) 0.1105(3) 0.35370(8) 0.0516(6) Uani 1 8 c d . . .
C6 C 0.5552(2) 0.1523(3) 0.39933(7) 0.0464(5) Uani 1 8 c d . . .
H6 H 0.4843 0.2116 0.4083 0.056 Uiso 1 8 c calc R . .
C7 C 0.64321(18) 0.1072(3) 0.43248(7) 0.0430(5) Uani 1 8 c d . . .
C8 C 0.62797(17) 0.1458(2) 0.48170(7) 0.0388(5) Uani 1 8 c d . . .
C9 C 0.71122(19) 0.0791(3) 0.51347(8) 0.0464(5) Uani 1 8 c d . . .
H9 H 0.7763 0.0094 0.5033 0.056 Uiso 1 8 c calc R . .
C10 C 0.69942(19) 0.1139(3) 0.55950(8) 0.0496(6) Uani 1 8 c d . . .
H10 H 0.7561 0.0677 0.5802 0.060 Uiso 1 8 c calc R . .
C11 C 0.60327(19) 0.2177(3) 0.57528(7) 0.0442(5) Uani 1 8 c d . . .
C12 C 0.51803(19) 0.2841(3) 0.54440(7) 0.0443(5) Uani 1 8 c d . . .
H12 H 0.4527 0.3528 0.5547 0.053 Uiso 1 8 c calc R . .
C13 C 0.53112(18) 0.2470(3) 0.49817(8) 0.0437(5) Uani 1 8 c d . . .
H13 H 0.4735 0.2912 0.4775 0.052 Uiso 1 8 c calc R . .
C14 C 0.5012(3) 0.3477(4) 0.63938(9) 0.0715(8) Uani 1 8 c d . . .
H14A H 0.5023 0.4632 0.6258 0.107 Uiso 1 8 c calc R . .
H14B H 0.5103 0.3581 0.6721 0.107 Uiso 1 8 c calc R . .
H14C H 0.4244 0.2907 0.6325 0.107 Uiso 1 8 c calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.358(3) . ?
O1 C1 1.360(3) . ?
O2 C5 1.298(3) . ?
O2 H2A 0.8200 . ?
O3 C7 1.286(3) . ?
O4 C11 1.356(3) . ?
O4 C14 1.421(3) . ?
C1 C2 1.334(4) . ?
C1 C5 1.449(3) . ?
C2 C3 1.408(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.326(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.376(3) . ?
C6 C7 1.400(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.470(3) . ?
C8 C13 1.387(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.370(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653803
