#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:19:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178381 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/03/4020322.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_4020322
loop_
_publ_author_name
'María Victoria Roux'
'Juan Z. Dávalos'
'Pilar Jiménez'
'Rafael Notario'
'Obis Castaño'
'James S. Chickos'
'William Hanshaw'
'Hui Zhao'
'Nigam Rath'
'Joel F. Liebman'
'Behzad S. Farivar'
'A. Bashir-Hashemi'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5461
_journal_page_last               5470
_journal_paper_doi               10.1021/jo050471+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H8 O4'
_chemical_formula_weight         192.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 124.064(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9211(6)
_cell_length_b                   8.4060(4)
_cell_length_c                   9.7895(5)
_cell_measurement_temperature    150(2)
_cell_volume                     812.67(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4003(2) 0.2911(2) 0.0405(2) 0.0469(6) Uani 1 1 d . . .
O2 O 0.24008(19) 0.1424(2) -0.1674(2) 0.0418(6) Uani 1 1 d . . .
C1 C 0.4367(3) 0.1964(3) -0.1579(3) 0.0327(7) Uani 1 1 d . . .
C2 C 0.5114(4) 0.3379(4) -0.1669(4) 0.0547(9) Uani 1 1 d . . .
C3 C 0.5904(3) 0.2001(4) -0.0705(4) 0.0487(9) Uani 1 1 d . . .
C4 C 0.4201(3) 0.0940(4) -0.2966(4) 0.0445(8) Uani 1 1 d . . .
C5 C 0.3563(3) 0.2124(3) -0.0880(3) 0.0334(7) Uani 1 1 d . . .
H2 H 0.516(4) 0.431(5) -0.105(5) 0.092(13) Uiso 1 1 d . . .
H3 H 0.662(4) 0.203(4) 0.052(5) 0.068(10) Uiso 1 1 d . . .
H4 H 0.374(4) -0.011(5) -0.318(5) 0.080(11) Uiso 1 1 d . . .
H2A H 0.195(5) 0.178(6) -0.104(7) 0.135(19) Uiso 1 1 d . . .
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 C5 1.248(3) . ?
O2 C5 1.290(3) . ?
C1 C5 1.462(3) . ?
C1 C2 1.518(4) . ?
C1 C4 1.524(4) . ?
C1 C3 1.528(4) . ?
C2 C3 1.458(5) . ?
C2 C2 1.492(6) 2_654 ?
C3 C4 1.524(4) 2_654 ?
C4 C3 1.524(4) 2_654 ?
C4 C4 1.585(6) 2_654 ?
