#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200668.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_2200668 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1061 _journal_page_last o1062 _publ_section_title ; (2S)-1-(4-Bromophenyl)-2-hydroxy-2-[(2S,5R)-5-(1-hydroxy-1-methylethyl)- tetrahydrofuran-2-yl]ethanone ; loop_ _publ_author_name 'Coles, Simon J.' 'Hursthouse, Michael B.' _chemical_formula_moiety 'C15 H19 Br O4' _chemical_formula_sum 'C15 H19 Br O4' _chemical_formula_iupac 'C15 H19 Br O4' _chemical_formula_weight 343.21 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.7184(15) _cell_length_b 7.8674(16) _cell_length_c 25.374(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1540.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.48 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 .7695(14) -.4045(14) 1.1468(4) .061(3) Uani d . 1 . . C C2 .7418(18) -.4426(16) 1.0884(4) .087(4) Uani d . 1 . . C H2A .7067 -.5615 1.0841 .13 Uiso calc R 1 . . H H2B .8499 -.4226 1.0691 .13 Uiso calc R 1 . . H H2C .6509 -.3681 1.0744 .13 Uiso calc R 1 . . H C3 .9086(14) -.5162(15) 1.1697(5) .083(3) Uani d . 1 . . C H3A .9014 -.5136 1.2083 .124 Uiso calc R 1 . . H H3B 1.0225 -.4746 1.1585 .124 Uiso calc R 1 . . H H3C .8925 -.6331 1.1573 .124 Uiso calc R 1 . . H C4 .8149(13) -.2198(11) 1.1547(4) .055(3) Uani d . 1 . . C H4 .9158 -.1895 1.1318 .066 Uiso calc R 1 . . H C5 .8502(16) -.1647(11) 1.2099(4) .060(3) Uani d . 1 . . C H5A .9752 -.1728 1.2183 .072 Uiso calc R 1 . . H H5B .7839 -.234 1.2355 .072 Uiso calc R 1 . . H C6 .7889(14) .0200(15) 1.2100(4) .074(3) Uani d . 1 . . C H6A .7495 .0542 1.2456 .089 Uiso calc R 1 . . H H6B .8829 .0972 1.1987 .089 Uiso calc R 1 . . H C7 .6404(12) .0230(11) 1.1713(4) .053(2) Uani d . 1 . . C H7 .647 .1286 1.1495 .064 Uiso calc R 1 . . H C8 .4614(14) .0091(16) 1.1961(3) .063(3) Uani d . 1 . . C H8 .4312 .1211 1.2123 .076 Uiso calc R 1 . . H C9 .3271(13) -.0327(14) 1.1548(4) .060(3) Uani d . 1 . . C C10 .2766(13) .0988(14) 1.1159(4) .056(3) Uani d . 1 . . C C11 .1841(14) .0536(16) 1.0713(5) .074(3) Uani d . 1 . . C H11 .1525 -.0622 1.0668 .089 Uiso calc R 1 . . H C12 .1367(16) .1671(19) 1.0337(4) .084(4) Uani d . 1 . . C H12 .0679 .1327 1.0045 .101 Uiso calc R 1 . . H C13 .1900(14) .3321(18) 1.0387(4) .073(3) Uani d . 1 . . C C14 .2785(14) .3849(14) 1.0825(4) .066(3) Uani d . 1 . . C H14 .3114 .5007 1.0861 .079 Uiso calc R 1 . . H C15 .3194(15) .2699(13) 1.1213(4) .063(3) Uani d . 1 . . C H15 .3776 .3075 1.1521 .076 Uiso calc R 1 . . H O1 .6096(8) -.4402(8) 1.1742(2) .0582(18) Uani d . 1 . . O H1 .547 -.5032 1.1554 .087 Uiso calc R 1 . . H O2 .6638(9) -.1220(7) 1.1384(2) .0539(17) Uani d . 1 . . O O3 .4575(11) -.1164(9) 1.2358(3) .070(2) Uani d . 1 . . O H3 .4241 -.0727 1.2642 .105 Uiso calc R 1 . . H O4 .2737(11) -.1769(11) 1.1503(3) .092(3) Uani d . 1 . . O Br1 .14740(19) .4869(2) .98345(5) .1088(8) Uani d . 1 . . Br 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 .062(7) .066(7) .055(6) -.004(6) .016(5) .009(5) C2 .110(10) .086(8) .065(7) -.005(8) .008(7) -.009(6) C3 .074(8) .057(7) .117(9) .009(8) -.008(7) .006(7) C4 .039(6) .052(6) .074(6) .002(6) .005(5) .014(5) C5 .052(7) .048(6) .079(7) .000(7) -.018(6) .011(5) C6 .076(7) .059(7) .088(7) -.018(8) -.035(6) -.003(7) C7 .054(6) .037(5) .068(5) -.003(7) .001(5) .003(5) C8 .075(7) .063(7) .051(5) .001(8) .000(5) .002(6) C9 .048(6) .058(7) .075(7) -.001(8) .019(5) .001(5) C10 .047(6) .069(7) .052(6) -.021(6) -.002(5) -.012(5) C11 .055(7) .092(8) .075(7) -.015(8) .006(5) -.014(7) C12 .058(8) .134(12) .059(7) -.028(9) -.002(6) .005(8) C13 .044(6) .115(10) .060(7) .019(8) -.005(5) .016(7) C14 .056(7) .067(6) .075(7) .013(7) .002(6) .004(6) C15 .059(8) .070(7) .060(6) -.001(7) -.005(5) .002(5) O1 .063(4) .047(4) .064(4) -.027(4) .007(3) -.010(3) O2 .043(4) .058(4) .060(4) .008(4) -.003(3) -.001(3) O3 .096(6) .053(4) .060(4) .020(5) .018(4) .003(4) O4 .078(6) .070(5) .127(7) -.031(5) -.017(5) .005(5) Br1 .0795(9) .1593(15) .0877(10) .0123(13) -.0108(7) .0427(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 O1 . 1.444(12) ? C1 C3 . 1.504(15) ? C1 C4 . 1.508(13) ? C1 C2 . 1.528(15) ? C2 H2A . .98 ? C2 H2B . .98 ? C2 H2C . .98 ? C3 H3A . .98 ? C3 H3B . .98 ? C3 H3C . .98 ? C4 O2 . 1.457(11) ? C4 C5 . 1.491(13) ? C4 H4 . 1 ? C5 C6 . 1.528(15) ? C5 H5A . .99 ? C5 H5B . .99 ? C6 C7 . 1.511(13) ? C6 H6A . .99 ? C6 H6B . .99 ? C7 O2 . 1.425(11) ? C7 C8 . 1.522(13) ? C7 H7 . 1 ? C8 O3 . 1.411(12) ? C8 C9 . 1.509(15) ? C8 H8 . 1 ? C9 O4 . 1.213(12) ? C9 C10 . 1.483(14) ? C10 C11 . 1.385(14) ? C10 C15 . 1.392(13) ? C11 C12 . 1.358(15) ? C11 H11 . .95 ? C12 C13 . 1.367(16) ? C12 H12 . .95 ? C13 C14 . 1.370(15) ? C13 Br1 . 1.885(11) ? C14 C15 . 1.373(14) ? C14 H14 . .95 ? C15 H15 . .95 ? O1 H1 . .84 ? O3 H3 . .84 ?