#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010709.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_2010709 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 371 _journal_page_last 373 _publ_section_title ; 7-Oxobicyclo[2.2.1]heptane-1-carboxylic acid and (+-)-7-oxobicyclo[2.2.1]hept-5-ene-2-endo-carboxylic acid: hydrogen bonding in two norbornyl keto acids ; loop_ _publ_author_name 'Wong, Jesse K.' 'Macalintal, Rose Ann R.' 'Brunskill, Andrew P. J.' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _chemical_formula_moiety 'C8 H8 O3' _chemical_formula_sum 'C8 H8 O3' _chemical_formula_weight 152.14 _chemical_melting_point 376 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 6.0039(9) _cell_length_b 10.5565(14) _cell_length_c 22.151(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1403.9(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.440 _diffrn_ambient_temperature 293(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 1.0504(3) .0811(2) .33012(10) .0586(6) Uani d . 1 . . O O2 .4114(3) .3839(2) .45480(9) .0610(7) Uani d . 1 . . O O3 .7598(3) .4300(3) .47880(10) .0709(8) Uani d . 1 . . O C1 .9472(4) .2644(2) .39442(11) .0387(7) Uani d . 1 . . C C2 .6964(4) .2604(3) .41086(11) .0384(7) Uani d . 1 . . C C3 .5778(4) .2520(3) .34818(11) .0423(7) Uani d . 1 . . C C4 .7744(4) .2472(3) .30315(11) .0440(7) Uani d . 1 . . C C5 .8909(5) .3717(3) .30560(12) .0470(8) Uani d . 1 . . C C6 .9906(4) .3825(3) .35875(13) .0428(7) Uani d . 1 . . C C7 .9441(4) .1748(3) .34063(12) .0408(7) Uani d . 1 . . C C8 .6155(4) .3664(3) .44957(10) .0401(7) Uani d . 1 . . C H2 .3888 .4408 .4793 .091 Uiso calc PR .35(5) . . H H3 .6967 .4839 .4993 .106 Uiso calc PR .65(5) . . H H1A 1.0528 .2448 .4268 .046 Uiso calc R 1 . . H H2A .6682 .1810 .4324 .046 Uiso calc R 1 . . H H3A .4869 .1763 .3453 .051 Uiso calc R 1 . . H H3B .4849 .3257 .3411 .051 Uiso calc R 1 . . H H4A .7420 .2135 .2629 .053 Uiso calc R 1 . . H H5A .8933 .4319 .2749 .056 Uiso calc R 1 . . H H6A 1.0736 .4517 .3717 .051 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 .0510(12) .0465(12) .0784(15) .0101(11) .0038(11) -.0068(11) O2 .0412(12) .0892(18) .0526(13) .0042(11) .0018(10) -.0224(11) O3 .0457(12) .0923(18) .0747(15) -.0107(12) .0069(12) -.0401(14) C1 .0321(13) .0465(15) .0375(14) .0028(12) -.0069(11) .0010(12) C2 .0350(14) .0436(14) .0365(13) -.0026(13) .0007(11) .0042(12) C3 .0327(13) .0471(15) .0472(15) -.0001(13) -.0044(12) -.0067(13) C4 .0403(15) .0574(17) .0343(13) .0065(14) -.0036(12) -.0049(13) C5 .0461(17) .0504(17) .0447(15) .0098(14) .0095(14) .0102(13) C6 .0337(14) .0419(15) .0528(16) -.0009(12) .0053(13) -.0016(13) C7 .0336(14) .0385(14) .0504(15) .0022(13) .0037(12) .0012(13) C8 .0382(15) .0516(16) .0304(13) -.0047(13) .0000(12) .0000(12) 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 C7 . 1.200(3) ? O2 C8 . 1.245(3) y O3 C8 . 1.273(3) y C1 C6 . 1.498(4) ? C1 C7 . 1.522(4) ? C1 C2 . 1.550(3) ? C2 C8 . 1.491(4) ? C2 C3 . 1.563(3) ? C3 C4 . 1.546(3) ? C4 C5 . 1.490(4) ? C4 C7 . 1.520(4) ? C5 C6 . 1.326(4) ?