#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020323.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_4020323
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            'C12 H12 O4'
_chemical_formula_weight         220.22
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.850(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1273(13)
_cell_length_b                   9.0809(7)
_cell_length_c                   6.9370(5)
_cell_measurement_temperature    143(2)
_cell_volume                     1042.88(14)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.403
_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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4020323
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'
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 0.1635(3) 0.7970(6) 1.1860(7) 0.0599(17) Uani 1 1 d . . .
O2 O 0.2228(2) 0.6272(5) 1.0388(6) 0.0460(12) Uani 1 1 d . . .
O3 O -0.1034(3) 0.7947(5) 0.1755(6) 0.0494(13) Uani 1 1 d . . .
O4 O -0.1608(2) 0.6225(5) 0.3307(5) 0.0405(11) Uani 1 1 d . . .
C1 C 0.0927(5) 0.7077(8) 0.8621(13) 0.053(2) Uani 1 1 d . . .
C2 C 0.0910(5) 0.6429(10) 0.6721(13) 0.0647(15) Uani 1 1 d . . .
H2 H 0.1391 0.5910 0.6476 0.078 Uiso 1 1 calc R . .
C3 C 0.0062(4) 0.5659(9) 0.6326(12) 0.0647(15) Uani 1 1 d . . .
H3 H -0.0063 0.4596 0.6014 0.078 Uiso 1 1 calc R . .
C4 C -0.0306(5) 0.6504(10) 0.7107(11) 0.058(2) Uani 1 1 d . . .
H4 H -0.0815 0.6122 0.7378 0.070 Uiso 1 1 calc R . .
C5 C 0.0122(4) 0.7763(7) 0.8461(11) 0.0477(19) Uani 1 1 d . . .
H5 H -0.0054 0.8109 0.9652 0.057 Uiso 1 1 calc R . .
C6 C 0.0619(5) 0.8614(7) 0.7561(11) 0.0588(18) Uani 1 1 d . . .
H6 H 0.0839 0.9627 0.7907 0.071 Uiso 1 1 calc R . .
C7 C 0.0475(5) 0.7663(13) 0.5333(12) 0.086(4) Uani 1 1 d . . .
H7 H 0.0691 0.8045 0.4220 0.103 Uiso 1 1 calc R . .
C8 C -0.0378(4) 0.7141(6) 0.4975(8) 0.0331(14) Uani 1 1 d . . .
C9 C 0.1604(4) 0.7182(7) 1.0502(10) 0.0385(16) Uani 1 1 d . . .
C10 C 0.2896(4) 0.6248(8) 1.2149(10) 0.0418(16) Uani 1 1 d . . .
H10A H 0.3069 0.7259 1.2530 0.063 Uiso 1 1 calc R . .
H10B H 0.3346 0.5697 1.1868 0.063 Uiso 1 1 calc R . .
H10C H 0.2726 0.5772 1.3242 0.063 Uiso 1 1 calc R . .
C11 C -0.1043(4) 0.7163(6) 0.3207(9) 0.0396(16) Uani 1 1 d . . .
C12 C -0.2308(4) 0.6175(11) 0.1578(11) 0.064(3) Uani 1 1 d . . .
H12A H -0.2587 0.7127 0.1430 0.096 Uiso 1 1 calc R . .
H12B H -0.2679 0.5399 0.1771 0.096 Uiso 1 1 calc R . .
H12C H -0.2128 0.5965 0.0374 0.096 Uiso 1 1 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 C9 1.174(8) . ?
O2 C9 1.368(8) . ?
O2 C10 1.444(7) . ?
O3 C11 1.237(7) . ?
O4 C11 1.304(8) . ?
O4 C12 1.463(7) . ?
C1 C2 1.437(13) . ?
C1 C5 1.491(11) . ?
C1 C9 1.510(11) . ?
C1 C6 1.603(10) . ?
C2 C7 1.540(13) . ?
C2 C3 1.571(11) . ?
C3 C4 1.207(12) . ?
C3 C8 1.702(10) . ?
C4 C5 1.541(11) . ?
C4 C8 1.564(10) . ?
C5 C6 1.408(11) . ?
C6 C7 1.732(14) . ?
C7 C8 1.496(11) . ?
C8 C11 1.444(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21154904
