#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200628.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_2200628 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1235 _journal_page_last o1236 _publ_section_title ; 8a-Ethyl 2-methyl (4aR,8aS)-3-oxoperhydro-2,8a-naphthalenedicarboxylate ; loop_ _publ_author_name 'H. Surya Prakash Rao' 'S. Rajamathe' 'S. Shanmuga Sundara Raj' 'Hoong-Kun Fun' _chemical_formula_sum 'C15 H22 O5' _chemical_formula_weight 282.33 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.8206(3) _cell_length_b 9.5663(4) _cell_length_c 11.9330(4) _cell_angle_alpha 97.0920(10) _cell_angle_beta 97.5020(10) _cell_angle_gamma 100.954(2) _cell_volume 749.03(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.252 _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 1.3459(2) .28831(18) 1.02963(15) .0825(5) Uani d . 1 . . O H1A 1.3067 .2364 1.0754 .124 Uiso calc R 1 . . H O2 1.0828(3) .13080(17) 1.12396(14) .0792(5) Uani d . 1 . . O O3 .7558(2) .12348(16) 1.06203(12) .0670(5) Uani d . 1 . . O O4 1.0740(2) .19521(16) .65671(15) .0844(6) Uani d . 1 . . O O5 .76324(19) .08718(13) .67211(12) .0601(4) Uani d . 1 . . O C1 1.1860(3) .3075(2) .95923(17) .0562(5) Uani d . 1 . . C C2 1.2435(3) .4001(2) .87297(19) .0627(6) Uani d . 1 . . C H2A 1.3070 .3478 .8182 .075 Uiso calc R 1 . . H H2B 1.3428 .4848 .9110 .075 Uiso calc R 1 . . H C3 1.0666(3) .4483(2) .80882(17) .0545(5) Uani d . 1 . . C H3A 1.0287 .5195 .8637 .065 Uiso calc R 1 . . H C4 1.1222(4) .5267(2) .7093(2) .0694(6) Uani d . 1 . . C H4A 1.2318 .6091 .7381 .083 Uiso calc R 1 . . H H4B 1.1697 .4624 .6546 .083 Uiso calc R 1 . . H C5 .9449(4) .5772(3) .6495(2) .0767(7) Uani d . 1 . . C H5A .9833 .6188 .5835 .092 Uiso calc R 1 . . H H5B .9089 .6515 .7011 .092 Uiso calc R 1 . . H C6 .7613(4) .4524(3) .61102(19) .0717(6) Uani d . 1 . . C H6A .6480 .4884 .5764 .086 Uiso calc R 1 . . H H6B .7930 .3822 .5540 .086 Uiso calc R 1 . . H C7 .7037(3) .3805(2) .71191(17) .0571(5) Uani d . 1 . . C H7A .5890 .3011 .6851 .068 Uiso calc R 1 . . H H7B .6621 .4494 .7657 .068 Uiso calc R 1 . . H C8 .8776(2) .32333(18) .77428(15) .0457(4) Uani d . 1 . . C C9 .8170(3) .2714(2) .88401(15) .0511(5) Uani d . 1 . . C H9A .7550 .3424 .9232 .061 Uiso calc R 1 . . H H9B .7165 .1822 .8634 .061 Uiso calc R 1 . . H C10 .9913(3) .24683(19) .96480(16) .0501(5) Uani d . 1 . . C C11 .9530(3) .1627(2) 1.05664(18) .0577(5) Uani d . 1 . . C C12 .7031(4) .0451(3) 1.1534(2) .0839(8) Uani d . 1 . . C H12A .5587 .0228 1.1489 .126 Uiso calc R 1 . . H H12B .7631 .1030 1.2257 .126 Uiso calc R 1 . . H H12C .7525 -.0426 1.1465 .126 Uiso calc R 1 . . H C13 .9202(3) .1979(2) .69544(16) .0517(5) Uani d . 1 . . C C14 .7858(4) -.0393(2) .5981(2) .0713(7) Uani d . 1 . . C H14A .9056 -.0715 .6286 .086 Uiso calc R 1 . . H H14B .8006 -.0162 .5223 .086 Uiso calc R 1 . . H C15 .6043(4) -.1542(2) .5915(3) .0948(9) Uani d . 1 . . C H15A .6171 -.2386 .5428 .142 Uiso calc R 1 . . H H15B .4865 -.1218 .5608 .142 Uiso calc R 1 . . H H15C .5912 -.1769 .6667 .142 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 .0461(9) .0903(12) .1002(12) .0101(8) -.0097(8) .0011(9) O2 .0769(11) .0815(11) .0756(10) .0199(9) -.0046(9) .0100(9) O3 .0644(10) .0711(10) .0653(9) .0081(7) .0166(7) .0127(7) O4 .0641(10) .0733(11) .1051(13) -.0023(8) .0402(9) -.0307(9) O5 .0519(8) .0447(8) .0724(9) -.0015(6) .0067(7) -.0135(6) C1 .0389(10) .0588(12) .0626(12) .0088(8) .0006(9) -.0124(10) C2 .0360(10) .0663(13) .0736(14) -.0047(9) .0108(10) -.0147(11) C3 .0475(11) .0477(11) .0596(11) -.0032(8) .0167(9) -.0136(9) C4 .0709(15) .0555(12) .0741(14) -.0076(10) .0268(12) -.0032(11) C5 .0946(19) .0626(14) .0741(15) .0099(13) .0267(14) .0113(12) C6 .0805(16) .0729(15) .0603(13) .0151(12) .0108(12) .0067(11) C7 .0496(11) .0594(12) .0585(11) .0097(9) .0094(9) -.0035(9) C8 .0355(9) .0465(10) .0494(10) .0012(7) .0102(8) -.0070(8) C9 .0355(9) .0609(11) .0505(10) .0008(8) .0089(8) -.0042(9) C10 .0426(10) .0509(10) .0503(10) .0052(8) .0064(8) -.0094(8) C11 .0579(13) .0515(11) .0562(12) .0095(9) .0028(10) -.0117(9) C12 .102(2) .0722(15) .0770(16) .0047(13) .0263(15) .0188(13) C13 .0470(11) .0494(11) .0532(11) .0027(8) .0113(9) -.0048(8) C14 .0773(15) .0489(12) .0766(15) .0098(10) .0005(12) -.0152(11) C15 .093(2) .0540(14) .116(2) .0007(13) -.0132(16) -.0144(14) 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 . 1.343(2) y O2 C11 . 1.225(2) y O3 C11 . 1.338(3) y O3 C12 . 1.443(3) y O4 C13 . 1.204(2) y O5 C13 . 1.328(2) y O5 C14 . 1.453(2) y C1 C10 . 1.358(3) ? C1 C2 . 1.482(3) ? C2 C3 . 1.520(3) ? C3 C4 . 1.531(3) ? C3 C8 . 1.554(2) ? C4 C5 . 1.513(3) ? C5 C6 . 1.533(3) ? C6 C7 . 1.517(3) ? C7 C8 . 1.542(3) ? C8 C13 . 1.528(2) ? C8 C9 . 1.535(3) ? C9 C10 . 1.503(3) ? C10 C11 . 1.459(3) ? C14 C15 . 1.478(3) ? _cod_database_code 2200628