#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011871.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_2011871 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 497 _journal_page_last 498 _publ_section_title ; (3R,4aS,5R)-3-Hydroxy-5-isopropenyl-3,8-dimethyl-4,4a,5,6-tetrahydro-2(3H)- naphthalenone ; loop_ _publ_author_name 'Ellis, Dianne D.' 'Spek, Anthony L.' _chemical_formula_moiety 'C15 H20 O2' _chemical_formula_sum 'C15 H20 O2' _chemical_formula_weight 232.31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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' _cell_length_a 8.6663(9) _cell_length_b 9.671(3) _cell_length_c 15.470(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1296.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.190 _diffrn_ambient_temperature 150(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 C1 .2457(2) .4434(2) .04387(13) .0239(4) Uani d . 1 . . C H1 .1465 .4053 .0331 .029 Uiso calc R 1 . . H C2 .3757(2) .38714(19) -.00305(13) .0237(4) Uani d . 1 . . C O2 .36124(19) .28725(15) -.05168(11) .0397(4) Uani d . 1 . . O C3 .5350(2) .4513(2) .01162(12) .0217(4) Uani d . 1 . . C C4 .5182(2) .5986(2) .04361(13) .0237(4) Uani d . 1 . . C H4A .4750 .6566 -.0033 .028 Uiso calc R 1 . . H H4B .6214 .6356 .0585 .028 Uiso calc R 1 . . H C4A .4131(2) .60801(19) .12296(12) .0211(4) Uani d . 1 . . C H4C .4603 .5501 .1695 .025 Uiso calc R 1 . . H C5 .4018(2) .7570(2) .15740(13) .0246(4) Uani d . 1 . . C H5 .3616 .8162 .1094 .030 Uiso calc R 1 . . H C6 .2853(2) .7642(2) .23170(14) .0298(5) Uani d . 1 . . C H6A .3302 .7195 .2835 .036 Uiso calc R 1 . . H H6B .2651 .8623 .2460 .036 Uiso calc R 1 . . H C7 .1372(2) .6952(2) .20969(14) .0318(5) Uani d . 1 . . C H7 .0476 .7225 .2406 .038 Uiso calc R 1 . . H C8 .1216(2) .5972(2) .14920(13) .0278(4) Uani d . 1 . . C C8A .2570(2) .54715(19) .10213(13) .0217(4) Uani d . 1 . . C O31 .60097(18) .37244(16) .08043(9) .0325(4) Uani d . 1 . . O H31 .680(3) .323(3) .0656(17) .043(7) Uiso d . 1 . . H C32 .6319(2) .4434(2) -.07056(13) .0301(4) Uani d . 1 . . C H32A .7372 .4745 -.0581 .045 Uiso calc R 1 . . H H32B .5863 .5029 -.1150 .045 Uiso calc R 1 . . H H32C .6345 .3477 -.0913 .045 Uiso calc R 1 . . H C51 .5567(2) .8149(2) .18432(14) .0298(5) Uani d . 1 . . C C52 .6110(3) .9293(3) .14863(16) .0470(6) Uani d . 1 . . C H52A .7062 .9670 .1678 .056 Uiso calc R 1 . . H H52B .5547 .9737 .1038 .056 Uiso calc R 1 . . H C53 .6421(3) .7414(2) .25534(16) .0374(5) Uani d . 1 . . C H53A .6553 .6439 .2398 .056 Uiso calc R 1 . . H H53B .5830 .7482 .3092 .056 Uiso calc R 1 . . H H53C .7435 .7843 .2633 .056 Uiso calc R 1 . . H C81 -.0341(2) .5352(3) .12878(18) .0447(7) Uani d . 1 . . C H81A -.1121 .5752 .1672 .067 Uiso calc R 1 . . H H81B -.0301 .4349 .1374 .067 Uiso calc R 1 . . H H81C -.0610 .5553 .0685 .067 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 C1 .0210(9) .0237(8) .0269(10) -.0029(8) -.0017(7) .0004(8) C2 .0263(9) .0205(8) .0245(9) -.0025(8) -.0002(8) -.0009(8) O2 .0337(8) .0362(8) .0492(10) -.0095(7) .0101(8) -.0211(7) C3 .0229(9) .0215(8) .0207(9) .0001(8) .0007(7) .0009(8) C4 .0238(9) .0243(9) .0231(10) -.0027(8) .0035(8) -.0040(8) C4A .0222(9) .0221(8) .0192(9) .0001(8) -.0005(7) -.0012(7) C5 .0272(9) .0232(8) .0235(9) .0006(8) .0003(8) -.0021(7) C6 .0278(10) .0301(10) .0313(11) .0024(9) .0031(9) -.0100(9) C7 .0227(10) .0353(10) .0374(12) .0028(9) .0080(9) -.0071(9) C8 .0221(9) .0305(10) .0308(11) .0007(9) .0017(8) -.0044(8) C8A .0215(9) .0212(8) .0224(9) -.0003(8) .0002(7) .0025(8) O31 .0308(8) .0396(8) .0271(8) .0145(7) .0026(6) .0044(7) C32 .0323(11) .0288(9) .0294(10) -.0033(9) .0074(9) -.0046(9) C51 .0304(10) .0304(10) .0285(11) -.0035(9) .0050(9) -.0128(9) C52 .0525(15) .0447(13) .0438(14) -.0211(13) .0076(12) -.0090(11) C53 .0271(10) .0448(12) .0402(12) .0014(10) -.0053(10) -.0153(10) C81 .0221(10) .0537(15) .0584(16) -.0053(11) .0088(10) -.0237(13) 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 C1 C2 . 1.447(3) y C1 C8A . 1.352(3) y C1 H1 . .9500 ? C2 O2 . 1.231(2) y C2 C3 . 1.531(3) ? C3 O31 . 1.429(2) y C3 C4 . 1.515(3) ? C3 C32 . 1.526(3) ? C4 C4A . 1.531(2) ? C4 H4A . .9900 ? C4 H4B . .9900 ? C4A C8A . 1.510(2) ? C4A C5 . 1.540(3) ? C4A H4C . 1.0000 ? C5 C51 . 1.513(3) ? C5 C6 . 1.531(3) ? C5 H5 . 1.0000 ? C6 C7 . 1.486(3) y C6 H6A . .9900 ? C6 H6B . .9900 ? C7 C8 . 1.339(3) y C7 H7 . .9500 ? C8 C8A . 1.463(3) y C8 C81 . 1.510(3) ? O31 H31 . .86(3) ? C32 H32A . .9800 ? C32 H32B . .9800 ? C32 H32C . .9800 ? C51 C52 . 1.323(3) y C51 C53 . 1.503(3) y C52 H52A . .9500 ? C52 H52B . .9500 ? C53 H53A . .9800 ? C53 H53B . .9800 ? C53 H53C . .9800 ? C81 H81A . .9800 ? C81 H81B . .9800 ? C81 H81C . .9800 ? _cod_database_code 2011871