#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202393.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_2202393
loop_
_publ_author_name
'Jordan, Robert W.'
'Tam, William'
'Lough, Alan J.'
_publ_section_title
;
Ethyl 7-exo-acetoxy-4-phenyltricyclo[4.2.1.0^2,5^]non-3-ene-3-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1687
_journal_page_last               o1688
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H22 O4'
_chemical_formula_moiety         'C20 H22 O4'
_chemical_formula_sum            'C20 H22 O4'
_chemical_formula_weight         326.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.934(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7510(14)
_cell_length_b                   5.5920(9)
_cell_length_c                   15.3550(18)
_cell_measurement_temperature    150.0(10)
_cell_volume                     837.2(2)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.295
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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_database_code               2202393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.2054(3) 0.0946(6) 0.52829(18) 0.0518(9) Uani d . 1 . . O
O2 0.0894(4) 0.3291(8) 0.6200(2) 0.0663(11) Uani d . 1 . . O
O3 0.4800(3) 0.4212(7) 0.08568(19) 0.0570(9) Uani d . 1 . . O
O4 0.5212(3) 0.6833(6) 0.19453(18) 0.0515(9) Uani d . 1 . . O
C1 0.1869(5) 0.2697(9) 0.4574(2) 0.0461(11) Uani d . 1 . . C
H1A 0.0917 0.3363 0.4547 0.055 Uiso calc R 1 . . H
C2 0.2974(5) 0.4680(10) 0.4639(3) 0.0538(13) Uani d . 1 . . C
H2A 0.2553 0.6289 0.4602 0.065 Uiso calc R 1 . . H
H2B 0.3509 0.4552 0.5190 0.065 Uiso calc R 1 . . H
C3 0.3884(5) 0.4185(10) 0.3843(3) 0.0507(12) Uani d . 1 . . C
H3A 0.4834 0.4852 0.3888 0.061 Uiso calc R 1 . . H
C4 0.3056(4) 0.5000(9) 0.3052(3) 0.0472(11) Uani d . 1 . . C
H4A 0.2727 0.6693 0.3074 0.057 Uiso calc R 1 . . H
C5 0.3438(5) 0.4104(9) 0.2149(3) 0.0455(11) Uani d . 1 . . C
C6 0.2449(4) 0.2432(9) 0.2100(3) 0.0451(12) Uani d . 1 . . C
C7 0.1891(5) 0.3056(10) 0.2990(3) 0.0484(12) Uani d . 1 . . C
H7A 0.0935 0.3704 0.2983 0.058 Uiso calc R 1 . . H
C8 0.2235(5) 0.1373(9) 0.3750(3) 0.0443(11) Uani d . 1 . . C
H8A 0.1829 -0.0263 0.3696 0.053 Uiso calc R 1 . . H
C9 0.3802(5) 0.1434(10) 0.3793(3) 0.0498(12) Uani d . 1 . . C
H9A 0.4228 0.0778 0.3264 0.060 Uiso calc R 1 . . H
H9B 0.4184 0.0639 0.4320 0.060 Uiso calc R 1 . . H
C10 0.2001(4) 0.0518(9) 0.1509(3) 0.0447(12) Uani d . 1 . . C
C11 0.0861(4) -0.0836(10) 0.1735(3) 0.0497(12) Uani d . 1 . . C
H11A 0.0378 -0.0470 0.2250 0.060 Uiso calc R 1 . . H
C12 0.0430(5) -0.2720(11) 0.1208(3) 0.0574(14) Uani d . 1 . . C
H12A -0.0351 -0.3632 0.1362 0.069 Uiso calc R 1 . . H
C13 0.1140(5) -0.3277(10) 0.0454(3) 0.0557(13) Uani d . 1 . . C
H13A 0.0850 -0.4569 0.0094 0.067 Uiso calc R 1 . . H
C14 0.2261(5) -0.1934(10) 0.0239(3) 0.0552(13) Uani d . 1 . . C
H14A 0.2751 -0.2321 -0.0272 0.066 Uiso calc R 1 . . H
C15 0.2694(5) -0.0031(9) 0.0747(3) 0.0493(12) Uani d . 1 . . C
H15A 0.3460 0.0899 0.0578 0.059 Uiso calc R 1 . . H
C16 0.1536(5) 0.1475(10) 0.6058(3) 0.0493(13) Uani d . 1 . . C
C17 0.1899(5) -0.0409(11) 0.6710(3) 0.0599(14) Uani d . 1 . . C
H17A 0.1328 -0.0221 0.7224 0.090 Uiso calc R 1 . . H
H17B 0.2868 -0.0254 0.6880 0.090 Uiso calc R 1 . . H
H17C 0.1740 -0.1991 0.6452 0.090 Uiso calc R 1 . . H
C18 0.4520(4) 0.4990(9) 0.1569(3) 0.0450(11) Uani d . 1 . . C
C19 0.6270(5) 0.7913(10) 0.1412(3) 0.0549(13) Uani d . 1 . . C
H19A 0.5865 0.8548 0.0863 0.066 Uiso calc R 1 . . H
H19B 0.6978 0.6717 0.1266 0.066 Uiso calc R 1 . . H
C20 0.6887(5) 0.9907(10) 0.1947(3) 0.0562(13) Uani d . 1 . . C
H20A 0.7564 1.0766 0.1600 0.084 Uiso calc R 1 . . H
H20B 0.7337 0.9239 0.2468 0.084 Uiso calc R 1 . . H
H20C 0.6163 1.1014 0.2121 0.084 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 0.0615(19) 0.052(2) 0.0420(17) 0.0052(17) 0.0078(15) -0.0001(15)
O2 0.075(2) 0.073(3) 0.051(2) 0.020(2) 0.0116(17) -0.0058(18)
O3 0.066(2) 0.059(2) 0.0466(18) -0.0018(18) 0.0121(15) -0.0082(17)
O4 0.0585(18) 0.054(2) 0.0427(16) -0.0099(17) 0.0090(14) -0.0013(16)
C1 0.056(3) 0.047(3) 0.035(2) 0.001(2) 0.0064(18) 0.003(2)
C2 0.072(3) 0.050(3) 0.039(2) -0.002(3) 0.005(2) -0.009(2)
C3 0.051(3) 0.057(3) 0.044(3) -0.005(2) 0.010(2) -0.002(2)
C4 0.058(3) 0.040(3) 0.044(2) -0.002(2) 0.011(2) -0.001(2)
C5 0.054(3) 0.042(3) 0.040(2) 0.007(2) 0.006(2) 0.000(2)
C6 0.043(2) 0.054(3) 0.039(2) 0.006(2) 0.0055(19) 0.007(2)
C7 0.051(3) 0.050(3) 0.044(2) 0.002(2) 0.0083(19) 0.004(2)
C8 0.053(2) 0.042(3) 0.038(2) 0.001(2) 0.0055(18) -0.003(2)
C9 0.049(3) 0.053(3) 0.048(3) 0.003(2) 0.001(2) 0.002(2)
C10 0.044(2) 0.050(3) 0.040(2) 0.003(2) 0.0033(19) -0.002(2)
C11 0.052(3) 0.056(3) 0.041(2) 0.000(3) 0.002(2) -0.001(2)
C12 0.051(3) 0.065(4) 0.056(3) -0.004(3) 0.003(2) 0.003(3)
C13 0.067(3) 0.053(3) 0.048(3) -0.001(3) -0.003(2) 0.000(2)
C14 0.065(3) 0.061(4) 0.040(2) -0.004(3) 0.009(2) -0.002(3)
C15 0.058(3) 0.049(3) 0.041(2) -0.002(3) 0.005(2) -0.002(2)
C16 0.048(3) 0.059(4) 0.041(3) -0.009(3) 0.005(2) -0.004(2)
C17 0.062(3) 0.071(4) 0.047(3) -0.007(3) 0.005(2) 0.004(3)
C18 0.052(2) 0.042(3) 0.041(2) 0.006(2) 0.003(2) 0.003(2)
C19 0.058(3) 0.057(3) 0.051(3) -0.008(3) 0.007(2) 0.005(3)
C20 0.060(3) 0.053(3) 0.056(3) -0.004(3) 0.003(2) 0.007(3)
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 C16 . 1.334(5) ?
O1 C1 . 1.473(5) ?
O2 C16 . 1.215(6) ?
O3 C18 . 1.212(5) ?
O4 C18 . 1.356(6) ?
O4 C19 . 1.459(5) ?
C1 C8 . 1.513(6) ?
C1 C2 . 1.548(7) ?
C1 H1A . 1.0000 ?
C2 C3 . 1.546(6) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.517(7) ?
C3 C9 . 1.543(8) ?
C3 H3A . 1.0000 ?
C4 C5 . 1.527(6) ?
C4 C7 . 1.574(7) ?
C4 H4A . 1.0000 ?
C5 C6 . 1.345(7) ?
C5 C18 . 1.477(6) ?
C6 C10 . 1.466(6) ?
C6 C7 . 1.519(6) ?
C7 C8 . 1.532(7) ?
C7 H7A . 1.0000 ?
C8 C9 . 1.529(6) ?
C8 H8A . 1.0000 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.393(6) ?
C10 C15 . 1.395(6) ?
C11 C12 . 1.390(7) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.394(6) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.371(7) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.382(7) ?
C14 H14A . 0.9500 ?
C15 H15A . 0.9500 ?
C16 C17 . 1.491(7) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C19 C20 . 1.505(7) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?