#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100062.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_8100062
loop_
_publ_author_name
'Ramazani, Ali'
_publ_section_title
;
Crystal structure of dimethyl 1,1-diacetyl-8a-hydroxy-8-oxo-1,2,8,
8a-tetrahydrocyclopenta[a]indene-2,3-dicarboxylate, C₂₀H₁₈O₈
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              177
_journal_page_last               178
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C20 H18 O8'
_chemical_formula_weight         386.43
_chemical_melting_point          453
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.060(4)
_cell_length_b                   35.937(7)
_cell_length_c                   10.5708(19)
_cell_measurement_temperature    110(2)
_cell_volume                     7241(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.418
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8100062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
O8 O 0.42971(9) 0.03878(5) 0.61739(16) 0.0290(4) Uani 1 16 b d . . .
O2 O 0.19163(9) 0.09517(5) 0.60297(17) 0.0288(4) Uani 1 16 b d . . .
O3A O 0.35492(9) 0.11028(4) 0.69695(16) 0.0240(3) Uani 1 16 b d . . .
O7 O 0.31178(9) 0.09248(5) 1.16989(16) 0.0309(4) Uani 1 16 b d . . .
O4 O 0.11024(9) 0.06720(5) 0.86541(18) 0.0328(4) Uani 1 16 b d . . .
O1 O 0.31482(8) 0.00082(5) 0.79033(16) 0.0272(3) Uani 1 16 b d . . .
C3 C 0.27254(11) 0.06129(6) 0.7327(2) 0.0185(4) Uani 1 16 b d . . .
C16 C 0.26750(11) 0.01825(6) 0.7419(2) 0.0210(4) Uani 1 16 b d . . .
O5 O 0.18359(9) 0.02912(5) 0.96980(19) 0.0337(4) Uani 1 16 b d . . .
C15 C 0.24371(11) 0.07539(5) 0.6052(2) 0.0214(4) Uani 1 16 b d . . .
C11 C 0.42608(11) 0.06893(6) 0.9372(2) 0.0214(4) Uani 1 16 b d . . .
C4 C 0.34908(11) 0.07439(6) 0.7559(2) 0.0196(4) Uani 1 16 b d . . .
O6 O 0.20616(10) 0.10612(6) 1.08591(18) 0.0375(4) Uani 1 16 b d . . .
C19 C 0.20332(13) -0.00004(6) 0.6879(3) 0.0261(5) Uani 1 16 b d . . .
C2 C 0.23255(11) 0.07972(6) 0.8487(2) 0.0206(4) Uani 1 16 b d . . .
C1 C 0.29021(12) 0.08410(6) 0.9477(2) 0.0210(4) Uani 1 16 b d . . .
C8 C 0.56472(13) 0.04546(7) 0.9563(3) 0.0308(5) Uani 1 16 b d . . .
C5 C 0.41568(12) 0.05224(6) 0.7193(2) 0.0235(4) Uani 1 16 b d . . .
C6 C 0.46184(11) 0.05417(6) 0.8325(2) 0.0229(4) Uani 1 16 b d . . .
C13 C 0.27317(12) 0.09410(6) 1.0807(2) 0.0252(5) Uani 1 16 b d . . .
C20 C 0.28019(14) 0.06310(7) 0.4877(2) 0.0276(5) Uani 1 16 b d . . .
C10 C 0.46020(13) 0.07141(6) 1.0548(2) 0.0260(5) Uani 1 16 b d . . .
C12 C 0.35397(12) 0.07746(6) 0.8993(2) 0.0213(4) Uani 1 16 b d . . .
C7 C 0.53146(12) 0.04239(6) 0.8404(3) 0.0277(5) Uani 1 16 b d . . .
C14 C 0.17370(12) 0.05553(7) 0.9023(2) 0.0262(5) Uani 1 16 b d . . .
C9 C 0.52943(13) 0.05986(7) 1.0619(3) 0.0314(5) Uani 1 16 b d . . .
C18 C 0.05240(17) 0.04588(14) 0.9187(5) 0.0567(10) Uani 1 16 b d . . .
C17 C 0.1789(2) 0.11387(11) 1.2105(3) 0.0470(7) Uani 1 16 b d . . .
H1 H 0.2109(15) -0.0069(8) 0.606(3) 0.031(7) Uiso 1 16 b d . . .
H2 H 0.555(2) 0.0308(12) 0.767(4) 0.065(12) Uiso 1 16 b d . . .
H3 H 0.259(2) 0.0422(12) 0.453(4) 0.065(11) Uiso 1 16 b d . . .
H4 H 0.4355(15) 0.0791(8) 1.123(3) 0.028(7) Uiso 1 16 b d . . .
H5 H 0.1606(17) 0.0153(9) 0.685(3) 0.041(9) Uiso 1 16 b d . . .
H7 H 0.3279(16) 0.0524(9) 0.500(3) 0.034(8) Uiso 1 16 b d . . .
H8 H 0.130(2) 0.1186(11) 1.192(4) 0.057(10) Uiso 1 16 b d . . .
H9 H 0.1791(18) 0.0879(11) 1.258(4) 0.053(10) Uiso 1 16 b d . . .
H10 H 0.277(2) 0.0826(11) 0.430(4) 0.061(11) Uiso 1 16 b d . . .
H11 H 0.6103(17) 0.0363(8) 0.964(3) 0.039(8) Uiso 1 16 b d . . .
H12 H 0.0160(19) 0.0557(10) 0.879(4) 0.045(9) Uiso 1 16 b d . . .
H13 H 0.2135(16) 0.1025(9) 0.828(3) 0.038(8) Uiso 1 16 b d . . .
H14 H 0.5499(17) 0.0642(10) 1.142(3) 0.041(8) Uiso 1 16 b d . . .
H15 H 0.1921(16) -0.0236(8) 0.737(3) 0.033(7) Uiso 1 16 b d . . .
H17 H 0.204(2) 0.1306(11) 1.257(4) 0.053(10) Uiso 1 16 b d . . .
H40 H 0.051(3) 0.0193(16) 0.898(5) 0.080(15) Uiso 1 16 b d . . .
H19 H 0.053(2) 0.0479(12) 1.004(5) 0.059(12) Uiso 1 16 b d . . .
H1O H 0.3841(15) 0.1234(8) 0.738(3) 0.020(6) Uiso 1 16 b 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
O8 C5 1.211(3) . ?
O2 C15 1.221(3) . ?
O3A C4 1.437(3) . ?
O7 C13 1.197(3) . ?
O4 C14 1.338(3) . ?
O4 C18 1.456(4) . ?
O1 C16 1.211(3) . ?
C3 C15 1.541(3) . ?
C3 C4 1.552(3) . ?
C3 C16 1.553(3) . ?
C3 C2 1.589(3) . ?
C16 C19 1.501(3) . ?
O5 C14 1.202(3) . ?
C15 C20 1.490(3) . ?
C11 C6 1.404(3) . ?
C11 C10 1.406(3) . ?
C11 C12 1.464(3) . ?
C4 C12 1.523(3) . ?
C4 C5 1.548(3) . ?
O6 C13 1.349(3) . ?
O6 C17 1.442(3) . ?
C2 C1 1.525(3) . ?
C2 C14 1.528(3) . ?
C1 C12 1.340(3) . ?
C1 C13 1.488(3) . ?
C8 C7 1.383(4) . ?
C8 C9 1.403(4) . ?
C5 C6 1.487(3) . ?
C6 C7 1.395(3) . ?
C10 C9 1.385(4) . ?
