#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012549.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_2012549 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o195 _journal_page_last o198 _publ_section_title ; Three ginkgolide hydrates from Ginkgo biloba L.: ginkgolide A monohydrate, ginkgolide C sesquihydrate and ginkgolide J dihydrate determined at 120 K ; loop_ _publ_author_name 'Jianping, Zhao ' 'Muhammad, Ilias ' 'Dunbar, D. Chuck ' 'Khan, Ikhlas A. ' 'Fischer, Nikolaus H. ' 'Fronczek, Frank R.' _chemical_name_common 'ginkgolide J dihydrate' _chemical_formula_moiety 'C20 H24 O10, 2H2 O' _chemical_formula_sum 'C20 H28 O12' _chemical_formula_iupac 'C20 H24 O10, 2H2 O' _chemical_formula_weight 460.42 _chemical_melting_point 563 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 11.403(2) _cell_length_b 12.950(3) _cell_length_c 13.646(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2015.0(6) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _exptl_crystal_density_diffrn 1.518 _diffrn_ambient_temperature 120 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 O2 .89516(11) .43124(9) .08845(9) .0162(3) Uani d . 1 . . O H2O .9031 .4894 .0620 .024 Uiso calc R 1 . . H O3 .63959(10) .55267(9) .18044(9) .0145(2) Uani d . 1 . . O O4 .63682(11) .36463(9) .00180(8) .0181(3) Uani d . 1 . . O O5 .44990(12) .27533(9) .31404(9) .0190(3) Uani d . 1 . . O H5O .4012 .2569 .3568 .029 Uiso calc R 1 . . H O6 .53218(12) .42106(10) .46168(9) .0203(3) Uani d . 1 . . O O7 .55683(11) .53109(9) .33608(8) .0172(3) Uani d . 1 . . O O8 .70092(12) .52541(10) -.02604(9) .0194(3) Uani d . 1 . . O O9 .90598(11) .33764(10) .29614(9) .0191(3) Uani d . 1 . . O O10 1.02699(12) .45612(12) .35842(10) .0252(3) Uani d . 1 . . O O11 .41869(13) .27086(10) -.01610(9) .0225(3) Uani d . 1 . . O H11O .4234 .2065 -.0228 .034 Uiso calc R 1 . . H C1 .69230(15) .31630(13) .25775(12) .0160(3) Uani d . 1 . . C H1A .6809 .3494 .3225 .019 Uiso calc R 1 . . H H1B .6738 .2418 .2631 .019 Uiso calc R 1 . . H C2 .81734(15) .33285(13) .22017(12) .0160(3) Uani d . 1 . . C H2 .8379 .2780 .1716 .019 Uiso calc R 1 . . H C3 .81882(14) .43986(13) .17012(11) .0137(3) Uani d . 1 . . C C4 .68881(14) .45976(12) .14137(11) .0131(3) Uani d . 1 . . C C5 .61617(15) .36872(12) .17859(12) .0136(3) Uani d . 1 . . C C6 .59242(15) .30448(13) .08526(12) .0161(3) Uani d . 1 . . C H6 .6290 .2344 .0889 .019 Uiso calc R 1 . . H C7 .45905(16) .29877(13) .07781(12) .0168(3) Uani d . 1 . . C H7 .4297 .2471 .1264 .020 Uiso calc R 1 . . H C8 .41981(15) .40776(13) .11068(13) .0151(3) Uani d . 1 . . C H8 .4523 .4573 .0615 .018 Uiso calc R 1 . . H C9 .49548(14) .42006(12) .20512(12) .0136(3) Uani d . 1 . . C C10 .44483(15) .38219(12) .30251(12) .0153(3) Uani d . 1 . . C H10 .3610 .4044 .3067 .018 Uiso calc R 1 . . H C11 .51543(15) .44340(13) .37697(12) .0163(3) Uani d . 1 . . C C12 .53437(15) .53106(12) .22918(12) .0144(3) Uani d . 1 . . C H12 .4721 .5821 .2114 .017 Uiso calc R 1 . . H C13 .67654(14) .45726(13) .03025(12) .0154(3) Uani d . 1 . . C C14 .86641(15) .51005(13) .25073(12) .0161(3) Uani d . 1 . . C H14 .7989 .5280 .2943 .019 Uiso calc R 1 . . H C15 .94412(15) .43648(14) .30749(12) .0186(3) Uani d . 1 . . C C16 .92400(16) .61125(14) .22032(14) .0209(4) Uani d . 1 . . C H16A .9571 .6453 .2782 .031 Uiso calc R 1 . . H H16B .8653 .6564 .1901 .031 Uiso calc R 1 . . H H16C .9867 .5971 .1731 .031 Uiso calc R 1 . . H C17 .28463(15) .42727(13) .11447(13) .0191(4) Uani d . 1 . . C C18 .21603(16) .33658(15) .15828(15) .0246(4) Uani d . 1 . . C H18A .2423 .3244 .2257 .037 Uiso calc R 1 . . H H18B .2298 .2745 .1189 .037 Uiso calc R 1 . . H H18C .1321 .3529 .1583 .037 Uiso calc R 1 . . H C19 .24266(16) .44408(15) .00800(14) .0247(4) Uani d . 1 . . C H19A .1569 .4491 .0069 .037 Uiso calc R 1 . . H H19B .2677 .3857 -.0327 .037 Uiso calc R 1 . . H H19C .2767 .5081 -.0177 .037 Uiso calc R 1 . . H C20 .25540(16) .52809(14) .16890(15) .0245(4) Uani d . 1 . . C H20A .3020 .5847 .1415 .037 Uiso calc R 1 . . H H20B .2738 .5201 .2386 .037 Uiso calc R 1 . . H H20C .1718 .5436 .1612 .037 Uiso calc R 1 . . H O1W .81086(15) .26008(11) .53321(12) .0322(3) Uani d . 1 . . O H1W .731(3) .233(2) .521(2) .048 Uiso d . 1 . . H H2W .812(3) .324(2) .514(2) .048 Uiso d . 1 . . H O2W .58843(14) .18812(13) .49780(13) .0344(4) Uani d . 1 . . O H3W .553(3) .152(2) .552(2) .052 Uiso d . 1 . . H H4W .541(3) .234(3) .490(2) .052 Uiso d . 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 O2 .0187(6) .0163(5) .0135(6) .0022(5) .0050(5) .0002(5) O3 .0141(5) .0117(5) .0177(6) .0004(4) .0023(5) -.0006(4) O4 .0233(6) .0178(6) .0133(5) -.0006(5) .0017(5) -.0021(5) O5 .0237(6) .0144(5) .0190(6) -.0039(5) .0039(5) .0012(5) O6 .0238(6) .0225(6) .0147(6) -.0024(5) .0003(5) -.0019(5) O7 .0217(6) .0160(5) .0139(5) -.0045(5) .0005(5) -.0032(4) O8 .0225(6) .0210(6) .0145(5) -.0008(5) .0002(5) .0027(5) O9 .0178(6) .0217(6) .0179(6) .0024(5) -.0030(5) .0040(5) O10 .0196(6) .0337(7) .0222(6) .0009(6) -.0063(5) .0010(6) O11 .0319(7) .0174(6) .0183(6) -.0011(5) -.0077(6) -.0057(5) C1 .0181(8) .0147(7) .0153(7) .0015(6) .0005(6) .0020(6) C2 .0174(7) .0158(7) .0147(7) .0024(6) -.0016(7) .0020(6) C3 .0159(7) .0147(7) .0104(7) .0013(6) .0017(6) .0009(6) C4 .0163(7) .0119(7) .0110(7) .0015(6) -.0007(6) -.0007(6) C5 .0159(7) .0120(7) .0128(7) .0013(6) -.0004(6) -.0004(6) C6 .0205(8) .0135(7) .0143(7) .0009(6) -.0001(7) -.0015(6) C7 .0207(8) .0148(7) .0149(7) -.0010(6) -.0030(7) -.0015(6) C8 .0166(7) .0142(7) .0146(7) -.0005(6) -.0028(6) -.0006(6) C9 .0148(7) .0121(7) .0138(7) -.0002(6) -.0005(6) -.0010(6) C10 .0174(7) .0143(7) .0143(7) -.0009(6) .0008(7) -.0009(6) C11 .0159(7) .0170(7) .0159(8) .0002(6) .0028(6) -.0031(6) C12 .0150(7) .0150(7) .0131(7) -.0005(6) -.0003(6) -.0016(6) C13 .0140(7) .0191(8) .0131(7) .0026(6) -.0007(6) -.0026(6) C14 .0147(7) .0208(8) .0129(7) .0014(6) -.0008(6) -.0020(6) C15 .0166(8) .0257(8) .0135(7) .0031(7) .0019(6) -.0003(7) C16 .0211(8) .0186(8) .0230(9) -.0026(7) -.0013(7) -.0028(7) C17 .0158(7) .0186(8) .0228(9) .0002(7) -.0023(7) -.0023(7) C18 .0183(8) .0264(9) .0292(9) -.0066(7) -.0005(8) -.0013(8) C19 .0207(8) .0266(9) .0266(9) .0000(8) -.0087(8) .0005(8) C20 .0174(8) .0240(9) .0322(10) .0032(7) -.0021(8) -.0055(8) O1W .0398(8) .0215(7) .0353(8) -.0014(6) -.0159(7) .0042(6) O2W .0295(7) .0339(8) .0399(9) .0050(7) .0022(7) .0138(7) 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 O2 C3 . 1.419(2) ? O2 H2O . .8400 ? O3 C12 . 1.400(2) ? O3 C4 . 1.431(2) ? O4 C13 . 1.340(2) ? O4 C6 . 1.470(2) ? O5 C10 . 1.394(2) ? O5 H5O . .8400 ? O6 C11 . 1.207(2) ? O7 C11 . 1.350(2) ? O7 C12 . 1.481(2) ? O8 C13 . 1.203(2) ? O9 C15 . 1.361(2) ? O9 C2 . 1.449(2) ? O10 C15 . 1.200(2) ? O11 C7 . 1.409(2) ? O11 H11O . .8400 ? C1 C2 . 1.530(2) ? C1 C5 . 1.543(2) ? C1 H1A . .9900 ? C1 H1B . .9900 ? C2 C3 . 1.545(2) ? C2 H2 . 1.0000 ? C3 C14 . 1.527(2) ? C3 C4 . 1.555(2) ? C4 C13 . 1.523(2) ? C4 C5 . 1.528(2) ? C5 C6 . 1.545(2) ? C5 C9 . 1.571(2) ? C6 C7 . 1.526(2) ? C6 H6 . 1.0000 ? C7 C8 . 1.547(2) ? C7 H7 . 1.0000 ? C8 C9 . 1.559(2) ? C8 C17 . 1.563(2) ? C8 H8 . 1.0000 ? C9 C10 . 1.530(2) ? C9 C12 . 1.540(2) ? C10 C11 . 1.519(2) ? C10 H10 . 1.0000 ? C12 H12 . 1.0000 ? C14 C15 . 1.514(2) ? C14 C16 . 1.523(2) ? C14 H14 . 1.0000 ? C16 H16A . .9800 ? C16 H16B . .9800 ? C16 H16C . .9800 ? C17 C18 . 1.533(3) ? C17 C20 . 1.539(2) ? C17 C19 . 1.545(2) ? C18 H18A . .9800 ? C18 H18B . .9800 ? C18 H18C . .9800 ? C19 H19A . .9800 ? C19 H19B . .9800 ? C19 H19C . .9800 ? C20 H20A . .9800 ? C20 H20B . .9800 ? C20 H20C . .9800 ? O1W H1W . .98(3) ? O1W H2W . .87(3) ? O2W H3W . .96(3) ? O2W H4W . .81(3) ? _cod_database_code 2012549