#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2009008.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_2009008 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1736 _journal_page_last 1738 _publ_section_title ; 4-O-Benzyl-2,3-O-isopropylidene-\a-L-rhamnopyranose ; loop_ _publ_author_name 'Eriksson, Lars' 'S\"oderman, Peter' 'Widmalm, G\"oran' _chemical_formula_sum 'C16 H22 O5' _chemical_formula_weight 294.34 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.626(2) _cell_length_b 6.5402(12) _cell_length_c 14.524(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.21(3) _cell_angle_gamma 90.00 _cell_volume 806.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.212 _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 C1 .3991(9) .3668(13) .9540(5) .0332(18) Uani d U 1 . . C H1 .4930 .3461 1.0020 .040 Uiso calc R 1 . . H O1 .3104(6) .1824(8) .9432(4) .0393(15) Uani d U 1 . . O HO1 .3139 .1284 .9944 .059 Uiso calc R 1 . . H C2 .4514(9) .4081(13) .8599(5) .0342(18) Uani d U 1 . . C H2 .4874 .2801 .8357 .041 Uiso calc R 1 . . H C3 .3282(9) .5083(14) .7842(5) .037(2) Uani d U 1 . . C H3 .2612 .4046 .7481 .045 Uiso calc R 1 . . H C4 .2267(9) .6690(15) .8257(5) .038(2) Uani d U 1 . . C H4 .2874 .7943 .8427 .045 Uiso calc R 1 . . H O4 .0874(6) .7124(9) .7578(3) .0409(15) Uani d U 1 . . O C5 .1697(8) .5799(14) .9107(5) .035(2) Uani d U 1 . . C H5 .1074 .4561 .8934 .041 Uiso calc R 1 . . H O5 .3114(5) .5320(9) .9812(3) .0344(14) Uani d U 1 . . O C6 .0785(9) .7301(14) .9587(6) .043(2) Uani d U 1 . . C H6A .0537 .6693 1.0144 .065 Uiso calc R 1 . . H H6B -.0172 .7662 .9174 .065 Uiso calc R 1 . . H H6C .1408 .8507 .9748 .065 Uiso calc R 1 . . H O2 .5781(6) .5538(8) .8728(3) .0349(13) Uani d U 1 . . O O3 .4284(6) .6089(9) .7263(3) .0380(15) Uani d U 1 . . O C7 .5864(9) .6342(13) .7808(5) .0348(19) Uani d U 1 . . C C8 .6227(9) .8575(14) .7875(6) .045(2) Uani d U 1 . . C H8A .6098 .9148 .7258 .068 Uiso calc R 1 . . H H8B .7294 .8770 .8188 .068 Uiso calc R 1 . . H H8C .5523 .9241 .8222 .068 Uiso calc R 1 . . H C9 .7019(9) .5059(14) .7376(6) .048(2) Uani d U 1 . . C H9A .7081 .5579 .6766 .072 Uiso calc R 1 . . H H9B .6665 .3665 .7325 .072 Uiso calc R 1 . . H H9C .8041 .5123 .7766 .072 Uiso calc R 1 . . H C10 .1174(9) .8689(18) .6915(6) .061(3) Uani d U 1 . . C H10A .2020 .8270 .6597 .074 Uiso calc R 1 . . H H10B .1462 .9973 .7235 .074 Uiso calc R 1 . . H C11 -.0378(9) .8917(16) .6213(6) .046(2) Uani d U 1 . . C C12 -.0891(11) .7382(17) .5591(6) .056(2) Uani d U 1 . . C H12 -.0323 .6171 .5603 .068 Uiso calc R 1 . . H C13 -.2288(11) .7658(18) .4932(6) .062(3) Uani d U 1 . . C H13 -.2656 .6624 .4510 .075 Uiso calc R 1 . . H C14 -.3134(11) .9541(16) .4920(6) .060(3) Uani d U 1 . . C H14 -.4065 .9718 .4494 .072 Uiso calc R 1 . . H C15 -.2587(10) 1.1097(17) .5532(7) .059(3) Uani d U 1 . . C H15 -.3118 1.2338 .5508 .071 Uiso calc R 1 . . H C16 -.1210(9) 1.0767(16) .6192(6) .049(2) Uani d U 1 . . C H16 -.0844 1.1789 .6621 .059 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 .041(4) .031(5) .030(4) .004(4) .010(4) .004(4) O1 .045(3) .026(3) .046(3) -.006(3) .005(3) .003(3) C2 .035(4) .030(5) .038(4) -.001(3) .006(3) -.005(3) C3 .041(4) .042(6) .030(4) -.006(4) .009(3) .003(4) C4 .035(4) .049(6) .029(4) -.003(4) .003(3) .000(4) O4 .040(3) .046(4) .034(3) -.005(3) .002(2) .015(3) C5 .030(4) .040(6) .034(4) .001(4) .004(3) .007(4) O5 .033(3) .040(4) .029(3) .002(3) .003(2) -.002(3) C6 .036(5) .036(6) .058(6) .011(4) .013(4) -.003(5) O2 .037(3) .031(3) .037(3) -.002(3) .007(2) .004(3) O3 .034(3) .052(4) .028(3) -.001(3) .006(2) -.001(3) C7 .036(4) .046(5) .022(4) -.005(4) .006(3) -.003(4) C8 .048(5) .041(5) .048(6) -.007(5) .011(4) .005(5) C9 .040(5) .051(6) .057(5) .001(5) .018(4) -.011(5) C10 .048(5) .070(7) .065(6) -.003(5) .009(4) .043(5) C11 .034(5) .059(6) .049(5) .001(4) .014(4) .010(5) C12 .057(6) .064(7) .050(6) .007(5) .015(4) .011(5) C13 .059(6) .085(7) .044(6) .001(5) .012(4) -.001(6) C14 .053(6) .084(8) .042(5) .007(5) .009(4) .020(5) C15 .052(5) .074(7) .052(6) .017(5) .011(4) .018(5) C16 .051(5) .061(6) .037(5) .002(5) .013(4) .006(5) 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 O5 . 1.415(9) ? C1 O1 . 1.422(9) ? C1 C2 . 1.537(9) ? C1 H1 . .9800 ? O1 HO1 . .8200 ? C2 O2 . 1.437(8) ? C2 C3 . 1.534(11) ? C2 H2 . .9800 ? C3 O3 . 1.465(8) ? C3 C4 . 1.556(11) ? C3 H3 . .9800 ? C4 O4 . 1.441(9) ? C4 C5 . 1.523(9) ? C4 H4 . .9800 ? O4 C10 . 1.459(9) ? C5 O5 . 1.482(8) ? C5 C6 . 1.505(11) ? C5 H5 . .9800 ? C6 H6A . .9600 ? C6 H6B . .9600 ? C6 H6C . .9600 ? O2 C7 . 1.449(9) ? O3 C7 . 1.460(8) ? C7 C8 . 1.493(11) ? C7 C9 . 1.520(10) ? C8 H8A . .9600 ? C8 H8B . .9600 ? C8 H8C . .9600 ? C9 H9A . .9600 ? C9 H9B . .9600 ? C9 H9C . .9600 ? C10 C11 . 1.539(11) ? C10 H10A . .9700 ? C10 H10B . .9700 ? C11 C12 . 1.370(12) ? C11 C16 . 1.404(13) ? C12 C13 . 1.411(13) ? C12 H12 . .9300 ? C13 C14 . 1.430(13) ? C13 H13 . .9300 ? C14 C15 . 1.378(13) ? C14 H14 . .9300 ? C15 C16 . 1.404(11) ? C15 H15 . .9300 ? C16 H16 . .9300 ?