#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202392.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_2202392
loop_
_publ_author_name
'Tam, William'
'Lough, Alan J.'
'Jordan, Robert W.'
_publ_section_title
;
Ethyl 7-oxo-4-phenyltricyclo[4.2.1.0^2,5^]non-3-ene-3-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1685
_journal_page_last               o1686
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H18 O3'
_chemical_formula_moiety         'C18 H18 O3'
_chemical_formula_sum            'C18 H18 O3'
_chemical_formula_weight         282.32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2196(4)
_cell_length_b                   18.2187(4)
_cell_length_c                   10.0604(2)
_cell_measurement_temperature    150.0(10)
_cell_volume                     2972.85(11)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.262
_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               2202392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.59856(7) 0.76741(5) 0.34622(12) 0.0468(3) Uani d . 1 . . O
O2 0.65646(8) 0.36072(5) 0.43289(10) 0.0435(3) Uani d . 1 . . O
O3 0.65611(6) 0.40626(5) 0.22529(9) 0.0300(2) Uani d . 1 . . O
C1 0.62698(8) 0.70631(7) 0.33426(15) 0.0335(3) Uani d . 1 . . C
C2 0.64824(10) 0.66792(8) 0.20436(15) 0.0394(4) Uani d . 1 . . C
H2A 0.6915 0.6949 0.1550 0.047 Uiso calc R 1 . . H
H2B 0.5990 0.6625 0.1470 0.047 Uiso calc R 1 . . H
C3 0.67972(9) 0.59295(7) 0.25247(14) 0.0331(3) Uani d . 1 . . C
H3A 0.7140 0.5653 0.1868 0.040 Uiso calc R 1 . . H
C4 0.60353(8) 0.55164(7) 0.30460(12) 0.0254(3) Uani d . 1 . . C
H4A 0.5569 0.5467 0.2402 0.031 Uiso calc R 1 . . H
C5 0.61853(8) 0.48595(7) 0.39274(12) 0.0254(3) Uani d . 1 . . C
C6 0.60172(7) 0.52168(6) 0.50814(13) 0.0244(3) Uani d . 1 . . C
C7 0.58264(8) 0.59364(7) 0.43763(12) 0.0247(3) Uani d . 1 . . C
H7A 0.5246 0.6115 0.4461 0.030 Uiso calc R 1 . . H
C8 0.65017(8) 0.65358(7) 0.44517(14) 0.0302(3) Uani d . 1 . . C
H8A 0.6598 0.6760 0.5346 0.036 Uiso calc R 1 . . H
C9 0.72469(8) 0.61535(8) 0.38078(15) 0.0355(3) Uani d . 1 . . C
H9A 0.7710 0.6495 0.3640 0.043 Uiso calc R 1 . . H
H9B 0.7441 0.5725 0.4327 0.043 Uiso calc R 1 . . H
C10 0.60231(8) 0.50672(7) 0.65055(12) 0.0252(3) Uani d . 1 . . C
C11 0.57729(8) 0.56224(7) 0.73851(13) 0.0285(3) Uani d . 1 . . C
H11A 0.5606 0.6086 0.7046 0.034 Uiso calc R 1 . . H
C12 0.57681(8) 0.54995(8) 0.87392(13) 0.0326(3) Uani d . 1 . . C
H12A 0.5598 0.5879 0.9325 0.039 Uiso calc R 1 . . H
C13 0.60085(9) 0.48270(8) 0.92503(14) 0.0354(3) Uani d . 1 . . C
H13A 0.6003 0.4745 1.0183 0.042 Uiso calc R 1 . . H
C14 0.62581(9) 0.42749(9) 0.83917(14) 0.0368(3) Uani d . 1 . . C
H14A 0.6425 0.3814 0.8740 0.044 Uiso calc R 1 . . H
C15 0.62664(9) 0.43899(8) 0.70298(13) 0.0314(3) Uani d . 1 . . C
H15A 0.6438 0.4007 0.6451 0.038 Uiso calc R 1 . . H
C16 0.64522(8) 0.41146(7) 0.35727(12) 0.0275(3) Uani d . 1 . . C
C17 0.68063(9) 0.33489(7) 0.17420(14) 0.0343(3) Uani d . 1 . . C
H17A 0.7180 0.3108 0.2386 0.041 Uiso calc R 1 . . H
H17B 0.7110 0.3414 0.0897 0.041 Uiso calc R 1 . . H
C18 0.60695(11) 0.28691(9) 0.15088(19) 0.0519(5) Uani d . 1 . . C
H18A 0.6250 0.2392 0.1165 0.078 Uiso calc R 1 . . H
H18B 0.5703 0.3104 0.0861 0.078 Uiso calc R 1 . . H
H18C 0.5773 0.2798 0.2348 0.078 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0533(7) 0.0233(5) 0.0638(8) 0.0028(5) -0.0028(6) 0.0046(5)
O2 0.0766(8) 0.0247(5) 0.0293(5) 0.0092(5) 0.0014(5) 0.0035(4)
O3 0.0416(5) 0.0247(5) 0.0236(5) 0.0045(4) 0.0022(4) -0.0018(4)
C1 0.0304(7) 0.0231(6) 0.0470(8) -0.0053(5) -0.0017(6) 0.0046(6)
C2 0.0488(9) 0.0292(7) 0.0403(8) -0.0032(6) 0.0042(7) 0.0102(6)
C3 0.0378(8) 0.0270(7) 0.0344(7) -0.0002(6) 0.0096(6) 0.0039(6)
C4 0.0290(7) 0.0231(6) 0.0243(6) -0.0002(5) -0.0005(5) 0.0007(5)
C5 0.0293(7) 0.0231(6) 0.0236(6) -0.0023(5) 0.0005(5) 0.0007(5)
C6 0.0243(6) 0.0224(6) 0.0264(6) -0.0022(5) -0.0006(5) 0.0003(5)
C7 0.0248(6) 0.0220(6) 0.0274(6) -0.0003(5) -0.0009(5) -0.0007(5)
C8 0.0312(7) 0.0247(6) 0.0348(7) -0.0039(5) -0.0021(6) -0.0010(5)
C9 0.0262(7) 0.0314(7) 0.0489(9) -0.0036(5) 0.0018(6) 0.0033(6)
C10 0.0245(6) 0.0275(6) 0.0235(6) -0.0033(5) -0.0001(5) -0.0002(5)
C11 0.0292(7) 0.0278(6) 0.0285(7) -0.0034(5) 0.0014(5) -0.0023(5)
C12 0.0332(7) 0.0382(8) 0.0262(7) -0.0055(6) 0.0022(5) -0.0073(6)
C13 0.0346(7) 0.0483(8) 0.0232(7) -0.0037(6) 0.0001(6) 0.0008(6)
C14 0.0420(8) 0.0404(8) 0.0278(7) 0.0057(6) -0.0008(6) 0.0071(6)
C15 0.0366(7) 0.0326(7) 0.0249(7) 0.0048(6) 0.0014(5) 0.0011(5)
C16 0.0353(7) 0.0240(6) 0.0231(6) -0.0002(5) 0.0001(5) 0.0001(5)
C17 0.0433(8) 0.0283(7) 0.0314(7) 0.0080(6) 0.0026(6) -0.0068(6)
C18 0.0566(10) 0.0372(9) 0.0618(11) -0.0023(8) 0.0021(8) -0.0207(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.2108(17) ?
O2 C16 . 1.2110(16) ?
O3 C16 . 1.3429(16) ?
O3 C17 . 1.4536(15) ?
C1 C8 . 1.5196(19) ?
C1 C2 . 1.522(2) ?
C2 C3 . 1.5365(19) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C9 . 1.538(2) ?
C3 C4 . 1.5391(18) ?
C3 H3A . 1.0000 ?
C4 C5 . 1.5091(17) ?
C4 C7 . 1.5784(17) ?
C4 H4A . 1.0000 ?
C5 C6 . 1.3586(18) ?
C5 C16 . 1.4685(17) ?
C6 C10 . 1.4584(18) ?
C6 C7 . 1.5223(17) ?
C7 C8 . 1.5487(17) ?
C7 H7A . 1.0000 ?
C8 C9 . 1.5380(19) ?
C8 H8A . 1.0000 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C15 . 1.3987(18) ?
C10 C11 . 1.4039(18) ?
C11 C12 . 1.3807(19) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.385(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.386(2) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.3862(19) ?
C14 H14A . 0.9500 ?
C15 H15A . 0.9500 ?
C17 C18 . 1.499(2) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?