#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200419.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_2200419 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o692 _journal_page_last o694 _publ_section_title ; The racemate of pinoresinol ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Stomberg, Rolf' 'Langer, Vratislav' 'Li, Shiming' 'Lundquist, Knut' _chemical_name_common 'Pinoresinol' _chemical_formula_moiety 'C20 H22 O6' _chemical_formula_sum 'C20 H22 O6' _chemical_formula_iupac 'C20 H22 O6' _chemical_formula_weight 358.38 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.0692(6) _cell_length_b 18.5615(13) _cell_length_c 12.1622(9) _cell_angle_alpha 90.00 _cell_angle_beta 102.0610(10) _cell_angle_gamma 90.00 _cell_volume 1781.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.336 _diffrn_ambient_temperature 296(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 .3935(7) .27324(15) .6702(3) .0412(11) Uani d PDU .919(3) A 1 C C2 .4258(8) .20148(17) .6502(4) .0411(12) Uani d PDU .919(3) A 1 C H2 .3757 .1805 .5820 .049 Uiso calc PR .919(3) A 1 H C3 .5320(6) .16086(16) .7312(3) .0408(10) Uani d PDU .919(3) A 1 C C4 .6113(6) .19216(19) .8322(3) .0421(11) Uani d PDU .919(3) A 1 C C5 .5819(9) .26330(19) .8516(3) .0580(16) Uani d PDU .919(3) A 1 C H5 .6363 .2849 .9184 .070 Uiso calc PR .919(3) A 1 H C6 .4712(10) .30330(18) .7719(3) .0605(17) Uani d PDU .919(3) A 1 C H6 .4490 .3510 .7871 .073 Uiso calc PR .919(3) A 1 H C7 .4865(6) .05261(16) .6240(3) .0996(16) Uani d PDU .919(3) A 1 C H7A .3662 .0540 .6192 .149 Uiso calc PR .919(3) A 1 H H7B .5239 .0034 .6272 .149 Uiso calc PR .919(3) A 1 H H7C .5129 .0755 .5590 .149 Uiso calc PR .919(3) A 1 H C8 .2821(3) .31988(11) .58261(19) .0414(6) Uani d PDU .919(3) A 1 C H8 .1870 .3377 .6137 .050 Uiso calc PR .919(3) A 1 H C9 .3704(3) .38419(10) .54156(16) .0394(6) Uani d PDU .919(3) A 1 C H9 .4877 .3721 .5389 .047 Uiso calc PR .919(3) A 1 H C10 .3634(7) .45430(17) .6034(3) .0554(19) Uani d PDU .919(3) A 1 C H10A .3031 .4477 .6638 .066 Uiso calc PR .919(3) A 1 H H10B .4770 .4711 .6354 .066 Uiso calc PR .919(3) A 1 H C11 .1005(5) .50964(15) .3348(2) .0443(9) Uani d PDU .919(3) A 1 C C12 .1147(10) .5844(2) .3359(4) .0434(18) Uani d PDU .919(3) A 1 C H12 .1733 .6074 .4003 .052 Uiso calc PR .919(3) A 1 H C13 .0429(8) .62500(16) .2424(4) .0411(13) Uani d PDU .919(3) A 1 C C14 -.0378(6) .59100(16) .1437(3) .0566(12) Uani d PDU .919(3) A 1 C C15 -.0460(5) .51741(16) .1401(3) .0774(13) Uani d PDU .919(3) A 1 C H15 -.0959 .4944 .0735 .093 Uiso calc PR .919(3) A 1 H C16 .0199(6) .47673(16) .2356(3) .0725(15) Uani d PDU .919(3) A 1 C H16 .0096 .4268 .2328 .087 Uiso calc PR .919(3) A 1 H C17 .1226(4) .73650(12) .3366(2) .0499(7) Uani d PDU .919(3) A 1 C H17A .0698 .7254 .3983 .075 Uiso calc PR .919(3) A 1 H H17B .1152 .7874 .3222 .075 Uiso calc PR .919(3) A 1 H H17C .2395 .7223 .3550 .075 Uiso calc PR .919(3) A 1 H C18 .1658(3) .46449(10) .43848(17) .0419(6) Uani d PDU .919(3) A 1 C H18 .0681 .4496 .4692 .050 Uiso calc PR .919(3) A 1 H C19 .2658(3) .39747(10) .42296(16) .0389(6) Uani d PDU .919(3) A 1 C H19 .3398 .4065 .3700 .047 Uiso calc PR .919(3) A 1 H C20 .1644(4) .32813(11) .3925(2) .0438(7) Uani d PDU .919(3) A 1 C H20A .1869 .3080 .3235 .053 Uiso calc PR .919(3) A 1 H H20B .0440 .3379 .3816 .053 Uiso calc PR .919(3) A 1 H O1 .5695(4) .08928(14) .7220(3) .0629(9) Uani d PDU .919(3) A 1 O O2 .7171(5) .15339(12) .91308(19) .0530(7) Uani d PDU .919(3) A 1 O H2A .7154 .1109 .8942 .080 Uiso calc PR .919(3) A 1 H O3 .2157(6) .27864(11) .4834(3) .0505(11) Uani d PDU .919(3) A 1 O O4 .2760(3) .50572(9) .52292(16) .0509(6) Uani d PDU .919(3) A 1 O O5 .0384(4) .69863(11) .2390(2) .0512(6) Uani d PDU .919(3) A 1 O O6 -.1097(5) .62933(12) .04972(19) .0813(9) Uani d PDU .919(3) A 1 O H6A -.0917 .6724 .0614 .122 Uiso calc PR .919(3) A 1 H C1D .141(4) .5077(15) .321(2) .031(10) Uiso d PDU .081(3) A 2 C C2D .109(8) .5801(17) .340(3) .019(13) Uiso d PDU .081(3) A 2 C C3D .030(9) .6237(17) .251(4) .047(17) Uiso d PDU .081(3) A 2 C C4D -.077(5) .5904(16) .160(3) .043(12) Uiso d PDU .081(3) A 2 C C5D -.093(4) .5166(16) .165(3) .050(11) Uiso d PDU .081(3) A 2 C C6D .055(8) .480(2) .220(4) .093(17) Uiso d PDU .081(3) A 2 C C7D .103(12) .748(3) .302(5) .17(3) Uiso d PDU .081(3) A 2 C C8D .244(3) .4589(10) .4102(15) .037(7) Uiso d PDU .081(3) A 2 C C9D .1434(18) .4032(8) .4626(11) .017(5) Uiso d PDU .081(3) A 2 C C10D .111(4) .3315(13) .405(2) .056(13) Uiso d PDU .081(3) A 2 C C11D .412(8) .2720(16) .653(3) .039(14) Uiso d PDU .081(3) A 2 C C12D .395(9) .1975(17) .649(4) .038(13) Uiso d PDU .081(3) A 2 C C13D .493(5) .1570(15) .734(3) .023(10) Uiso d PDU .081(3) A 2 C C14D .574(6) .1887(19) .834(3) .028(11) Uiso d PDU .081(3) A 2 C C15D .544(10) .260(2) .850(3) .047(13) Uiso d PDU .081(3) A 2 C C16D .485(11) .303(2) .755(3) .053(14) Uiso d PDU .081(3) A 2 C C17D .399(7) .050(3) .637(6) .14(2) Uiso d PDU .081(3) A 2 C C18D .341(3) .3182(10) .5516(18) .039(8) Uiso d PDU .081(3) A 2 C C19D .2595(19) .3878(7) .5781(11) .012(4) Uiso d PDU .081(3) A 2 C C20D .367(6) .4561(16) .600(3) .041(17) Uiso d PDU .081(3) A 2 C O1D .081(4) .6905(17) .223(3) .058(11) Uiso d PDU .081(3) A 2 O O2D -.168(4) .6297(19) .074(3) .081(13) Uiso d PDU .081(3) A 2 O O3D .327(3) .5021(12) .5028(18) .050(9) Uiso d PDU .081(3) A 2 O O4D .199(7) .2792(14) .485(4) .075(16) Uiso d PDU .081(3) A 2 O O5D .519(4) .0849(15) .725(3) .036(7) Uiso d PDU .081(3) A 2 O O6D .689(8) .153(3) .915(4) .14(2) Uiso d PDU .081(3) A 2 O 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 .053(2) .0301(15) .0371(15) -.0028(10) .0019(18) .0056(10) C2 .048(3) .0336(16) .0378(16) -.0026(12) .0007(14) .0014(9) C3 .048(3) .0332(15) .0399(16) .0002(13) .0065(15) .0016(9) C4 .050(3) .0361(16) .0358(15) -.0039(14) .0002(15) .0094(9) C5 .087(5) .0350(16) .0412(16) -.0058(16) -.0106(15) .0013(10) C6 .100(4) .0297(15) .0430(17) .0036(13) -.006(2) -.0006(11) C7 .168(4) .0446(17) .0618(19) .033(2) -.032(2) -.0215(13) C8 .0461(14) .0314(12) .0434(13) -.0016(9) .0020(12) .0012(9) C9 .0440(12) .0307(11) .0400(11) .0002(9) .0007(10) .0053(8) C10 .075(3) .0301(17) .048(2) -.0018(11) -.0158(12) .0077(10) C11 .054(2) .0330(15) .0418(14) .0100(12) -.0006(15) .0026(10) C12 .050(3) .0347(19) .040(2) .0022(12) -.0043(11) .0035(10) C13 .047(2) .0314(16) .0419(17) .0039(10) .0023(15) .0028(9) C14 .082(3) .0419(17) .0368(15) .0123(14) -.009(2) .0032(10) C15 .129(3) .0402(16) .0451(18) .0120(17) -.023(2) -.0083(12) C16 .123(3) .0277(14) .0495(16) .0096(16) -.022(2) -.0023(11) C17 .0592(16) .0338(13) .0483(14) -.0085(11) -.0079(12) .0033(10) C18 .0538(14) .0280(12) .0394(12) .0026(10) -.0009(11) -.0013(9) C19 .0471(13) .0305(11) .0372(11) .0011(9) .0042(10) .0017(8) C20 .0547(18) .0282(13) .0415(13) .0025(11) -.0058(13) .0027(9) O1 .088(3) .0385(12) .0510(12) .0185(14) -.0121(17) -.0048(8) O2 .0699(14) .0381(10) .0398(10) .0018(8) -.0143(9) .0072(6) O3 .0702(18) .0238(10) .0455(12) -.0052(7) -.0155(10) .0035(6) O4 .0765(15) .0252(9) .0406(10) .0039(9) -.0117(11) -.0007(7) O5 .0667(17) .0306(11) .0474(12) .0030(10) -.0085(12) .0053(8) O6 .135(3) .0447(12) .0426(12) .0160(14) -.0301(16) .0025(9) 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 C6 . 1.381(4) ? C1 C2 . 1.388(4) ? C1 C8 . 1.514(3) ? C2 C3 . 1.385(3) ? C2 H2 . .930 ? C3 O1 . 1.372(3) ? C3 C4 . 1.389(3) ? C4 C5 . 1.371(4) ? C4 O2 . 1.365(3) ? C5 C6 . 1.388(5) ? C5 H5 . .930 ? C6 H6 . .930 ? C7 O1 . 1.414(3) ? C7 H7A . .960 ? C7 H7B . .960 ? C7 H7C . .960 ? C8 O3 . 1.435(3) ? C8 C9 . 1.527(3) ? C8 H8 . .980 ? C9 C19 . 1.531(3) ? C9 C10 . 1.510(5) ? C9 H9 . .980 ? C10 O4 . 1.441(3) ? C10 H10A . .970 ? C10 H10B . .970 ? C11 C16 . 1.387(3) ? C11 C12 . 1.392(4) ? C11 C18 . 1.514(3) ? C12 C13 . 1.386(4) ? C12 H12 . .930 ? C13 O5 . 1.367(3) ? C13 C14 . 1.392(4) ? C14 C15 . 1.368(3) ? C14 O6 . 1.368(3) ? C15 C16 . 1.394(4) ? C15 H15 . .930 ? C16 H16 . .930 ? C17 O5 . 1.424(3) ? C17 H17A . .960 ? C17 H17B . .960 ? C17 H17C . .960 ? C18 O4 . 1.432(2) ? C18 C19 . 1.516(3) ? C18 H18 . .980 ? C19 C20 . 1.528(3) ? C19 H19 . .980 ? C20 O3 . 1.430(3) ? C20 H20A . .970 ? C20 H20B . .970 ? O2 H2A . .820 ? O6 H6A . .820 ? C1D C6D . 1.383(19) ? C1D C2D . 1.395(19) ? C1D C8D . 1.521(17) ? C2D C3D . 1.390(18) ? C3D C4D . 1.400(18) ? C3D O1D . 1.37(2) ? C4D C5D . 1.378(18) ? C4D O2D . 1.361(18) ? C5D C6D . 1.41(2) ? C7D O1D . 1.42(2) ? C8D O3D . 1.431(17) ? C8D C9D . 1.533(16) ? C9D C10D . 1.500(18) ? C9D C19D . 1.544(14) ? C10D O4D . 1.443(19) ? C11D C16D . 1.383(19) ? C11D C12D . 1.391(19) ? C11D C18D . 1.517(17) ? C12D C13D . 1.388(18) ? C13D O5D . 1.364(18) ? C13D C14D . 1.387(18) ? C14D C15D . 1.374(19) ? C14D O6D . 1.372(18) ? C15D C16D . 1.399(19) ? C17D O5D . 1.43(2) ? C18D O4D . 1.455(19) ? C18D C19D . 1.514(16) ? C19D C20D . 1.527(18) ? C20D O3D . 1.435(19) ? _cod_database_code 2200419