#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200717.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_2200717 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1007 _journal_page_last o1009 _publ_section_title ; Octahydro-7a,8'-dimethylspiro[isobenzofuran-4(1H),4'(3'H)- [1H-7,9a]methanocyclohepta[c]pyran]-1',3,9'(3aH,4'aH)-trione ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Shi, Hao' 'Pan, Yuan Jiang' 'Zhang, Xue Qin' 'Yu, Kai Bei' _chemical_name_common 'ludongnin B' _chemical_formula_moiety 'C20 H26 O5' _chemical_formula_sum 'C20 H26 O5' _chemical_formula_iupac 'C20 H26 O5' _chemical_formula_weight 346.41 _chemical_melting_point 569-571K _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.569(2) _cell_length_b 9.397(2) _cell_length_c 12.310(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.62(2) _cell_angle_gamma 90.00 _cell_volume 874.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.315 _diffrn_ambient_temperature 295(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 .6597(4) .8513(3) 1.0259(2) .0551(9) Uani d . 1 . . O O2 .3713(4) .8213(4) .6934(3) .0560(9) Uani d . 1 . . O O3 .5983(4) .6198(4) 1.0273(3) .0670(11) Uani d . 1 . . O O4 .2426(4) .7159(5) .5532(2) .0691(10) Uani d . 1 . . O O5 .1478(3) .5268(4) .7755(2) .0538(9) Uani d . 1 . . O C1 .7476(5) .7709(4) .6820(3) .0413(11) Uani d . 1 . . C H1A .8468 .7075 .6723 .050 Uiso calc R 1 . . H H1B .6727 .7682 .6160 .050 Uiso calc R 1 . . H C2 .8163(6) .9219(5) .6999(4) .0525(12) Uani d . 1 . . C H2A .8723 .9548 .6352 .063 Uiso calc R 1 . . H H2B .7185 .9851 .7136 .063 Uiso calc R 1 . . H C3 .9479(5) .9245(5) .7955(3) .0482(11) Uani d . 1 . . C H3A .9778 1.0229 .8117 .058 Uiso calc R 1 . . H H3B 1.0552 .8774 .7745 .058 Uiso calc R 1 . . H C4 .8858(5) .8539(4) .8997(3) .0353(9) Uani d . 1 . . C C5 .7698(4) .7204(4) .8812(3) .0304(8) Uani d . 1 . . C H5 .8465 .6364 .8806 .036 Uiso calc R 1 . . H C6 .6681(6) .7189(6) .9843(3) .0475(11) Uani d . 1 . . C C7 .3358(5) .7048(6) .6345(4) .0484(11) Uani d . 1 . . C C8 .4117(5) .5627(5) .6710(3) .0389(11) Uani d . 1 . . C C9 .5709(5) .5640(4) .7592(3) .0356(10) Uani d . 1 . . C H9 .5213 .5345 .8278 .043 Uiso calc R 1 . . H C10 .6417(4) .7174(5) .7778(3) .0304(8) Uani d . 1 . . C C11 .7056(5) .4510(5) .7318(4) .0537(13) Uani d . 1 . . C H11A .7910 .4413 .7926 .064 Uiso calc R 1 . . H H11B .7688 .4821 .6693 .064 Uiso calc R 1 . . H C12 .6222(6) .3059(5) .7070(4) .0572(13) Uani d . 1 . . C H12A .7076 .2457 .6727 .069 Uiso calc R 1 . . H H12B .5920 .2608 .7746 .069 Uiso calc R 1 . . H C13 .4565(5) .3184(5) .6326(4) .0491(12) Uani d . 1 . . C H13 .4526 .2415 .5787 .059 Uiso calc R 1 . . H C14 .4519(5) .4614(6) .5765(3) .0527(13) Uani d . 1 . . C H14A .3596 .4651 .5193 .063 Uiso calc R 1 . . H H14B .5647 .4836 .5462 .063 Uiso calc R 1 . . H C15 .2615(5) .4759(6) .7234(3) .0463(12) Uani d . 1 . . C C16 .2857(6) .3197(6) .6958(5) .0654(15) Uani d . 1 . . C H16 .3098 .2684 .7642 .078 Uiso calc R 1 . . H C17 .1287(7) .2563(7) .6424(6) .108(3) Uani d . 1 . . C H17A .0916 .3130 .5806 .129 Uiso calc R 1 . . H H17B .0354 .2524 .6926 .129 Uiso calc R 1 . . H H17C .1558 .1617 .6188 .129 Uiso calc R 1 . . H C18 1.0503(5) .8124(5) .9721(3) .0520(12) Uani d . 1 . . C H18A 1.0129 .7690 1.0379 .078 Uiso calc R 1 . . H H18B 1.1185 .8961 .9897 .078 Uiso calc R 1 . . H H18C 1.1213 .7463 .9338 .078 Uiso calc R 1 . . H C19 .7665(6) .9488(5) .9650(4) .0498(12) Uani d . 1 . . C H19A .8363 1.0100 1.0138 .060 Uiso calc R 1 . . H H19B .6922 1.0078 .9170 .060 Uiso calc R 1 . . H C20 .4783(5) .8075(5) .7926(3) .0458(11) Uani d . 1 . . C H20A .4082 .7647 .8479 .055 Uiso calc R 1 . . H H20B .5143 .9014 .8178 .055 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 .0577(19) .058(2) .0513(19) -.0063(17) .0189(15) -.0134(17) O2 .0417(16) .056(2) .069(2) .0167(17) -.0127(15) -.0020(19) O3 .077(2) .074(3) .051(2) -.031(2) .0151(18) .0030(19) O4 .0596(19) .089(3) .0572(19) .006(2) -.0179(16) .019(2) O5 .0317(14) .074(2) .0566(19) .0000(17) .0091(14) -.0068(18) C1 .038(2) .046(3) .041(2) -.006(2) .0038(19) -.001(2) C2 .055(3) .051(3) .052(3) -.009(2) .008(2) .001(2) C3 .047(2) .045(3) .053(3) -.017(2) .009(2) -.003(2) C4 .0347(19) .036(2) .035(2) -.0030(18) .0040(16) -.0047(18) C5 .0312(18) .029(2) .0307(19) -.0026(19) .0019(15) .000(2) C6 .048(2) .051(3) .043(2) -.006(3) .0012(19) .002(3) C7 .0263(19) .069(3) .049(3) .003(3) -.0009(19) .008(3) C8 .0248(19) .055(3) .037(2) -.0037(19) -.0008(17) .000(2) C9 .0294(19) .042(3) .035(2) -.0048(18) -.0008(16) .002(2) C10 .0251(17) .034(2) .0320(19) .0055(19) .0028(14) -.002(2) C11 .046(2) .040(3) .073(3) .004(2) -.018(2) -.014(2) C12 .059(3) .046(3) .065(3) -.012(3) -.006(2) -.009(3) C13 .040(2) .055(3) .053(3) -.006(2) .005(2) -.018(3) C14 .039(2) .079(4) .040(2) .003(3) -.0001(19) -.014(3) C15 .027(2) .068(3) .044(2) -.006(2) .0003(18) -.009(2) C16 .054(3) .066(4) .077(3) -.021(3) .018(3) -.017(3) C17 .064(3) .097(6) .165(7) -.034(4) .029(4) -.033(5) C18 .047(2) .051(3) .057(3) -.008(2) -.010(2) -.003(3) C19 .054(3) .041(3) .056(3) -.002(2) .016(2) -.007(2) C20 .036(2) .046(3) .055(3) .008(2) -.002(2) -.006(2) 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 C6 . 1.348(6) ? O1 C19 . 1.453(5) ? O2 C7 . 1.334(6) ? O2 C20 . 1.439(5) ? O3 C6 . 1.205(6) no O4 C7 . 1.203(5) no O5 C15 . 1.196(5) no C1 C2 . 1.524(6) ? C1 C10 . 1.540(5) no C1 H1A . .9700 ? C1 H1B . .9700 ? C2 C3 . 1.507(6) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 C4 . 1.537(5) ? C3 H3A . .9700 ? C3 H3B . .9700 ? C4 C19 . 1.524(6) ? C4 C5 . 1.542(5) no C4 C18 . 1.548(5) ? C5 C6 . 1.514(5) ? C5 C10 . 1.566(5) no C5 H5 . .9800 ? C7 C8 . 1.514(7) ? C8 C14 . 1.544(6) ? C8 C15 . 1.562(6) ? C8 C9 . 1.584(5) no C9 C11 . 1.521(6) ? C9 C10 . 1.551(6) no C9 H9 . .9800 ? C10 C20 . 1.516(5) no C11 C12 . 1.527(6) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.524(6) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.510(7) ? C13 C16 . 1.539(6) ? C13 H13 . .9800 ? C14 H14A . .9700 ? C14 H14B . .9700 ? C15 C16 . 1.520(7) ? C16 C17 . 1.459(7) ? C16 H16 . .9800 ? C17 H17A . .9600 ? C17 H17B . .9600 ? C17 H17C . .9600 ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? C19 H19A . .9700 ? C19 H19B . .9700 ? C20 H20A . .9700 ? C20 H20B . .9700 ? _cod_database_code 2200717