#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200243.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_2200243 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o360 _journal_page_last o361 _publ_section_title ; Absolute configuration of the newly formed asymmetric centre in (1R,5R,8S)-8-benzyloxy-2,6-dioxabicyclo[3.2.1]octane-3-one ; loop_ _publ_author_name 'Koman, Marian' 'Babjak Matej' 'Gracza Tibor' 'Glowiak Tadeusz' _chemical_formula_moiety 'C13 H14 O4' _chemical_formula_sum 'C13 H14 O4' _chemical_formula_iupac 'C13 H14 O4' _chemical_formula_weight 234.24 _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 5.7290(10) _cell_length_b 10.079(2) _cell_length_c 19.622(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1133.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.373 _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 -.4214(2) .24478(18) .29568(8) .0445(4) Uani d . 1 . . C O2 -.4622(2) .37260(14) .32678(6) .0538(3) Uani d . 1 . . O C3 -.2930(4) .46570(19) .32421(9) .0529(4) Uani d . 1 . . C C4 -.0674(3) .43483(18) .28864(9) .0473(4) Uani d . 1 . . C C5 -.0524(2) .29627(16) .26008(7) .0376(3) Uani d . 1 . . C O6 -.02398(17) .20177(11) .31404(5) .0428(3) Uani d . 1 . . O C7 -.2526(3) .1624(2) .33694(9) .0475(4) Uani d . 1 . . C C8 -.2892(3) .25985(17) .22971(7) .0391(3) Uani d . 1 . . C O9 -.3347(4) .57093(18) .35005(9) .0915(6) Uani d . 1 . . O O10 -.38899(18) .35580(12) .18662(5) .0432(3) Uani d . 1 . . O C11 -.2684(4) .3619(3) .12267(9) .0634(6) Uani d . 1 . . C C12 -.4202(3) .42940(19) .07084(7) .0439(4) Uani d . 1 . . C C13 -.3498(3) .5472(2) .04215(10) .0553(4) Uani d . 1 . . C C14 -.4850(4) .6068(3) -.00776(11) .0713(7) Uani d . 1 . . C C15 -.6913(4) .5506(3) -.02770(9) .0698(6) Uani d . 1 . . C C16 -.7632(3) .4337(3) .00136(10) .0634(6) Uani d . 1 . . C C17 -.6279(3) .3725(2) .05074(9) .0521(4) Uani d . 1 . . C H1 -.056(4) .490(2) .2511(11) .057 Uiso d . 1 . . H H2 -.280(3) .175(2) .2055(10) .045 Uiso d . 1 . . H H3 -.263(3) .180(2) .3841(11) .046 Uiso d . 1 . . H H4 -.692(5) .285(3) .0733(13) .079 Uiso d . 1 . . H H5 -.222(5) .268(3) .1109(15) .087 Uiso d . 1 . . H H6 -.793(6) .592(3) -.0682(17) .120 Uiso d . 1 . . H H7 -.275(4) .060(3) .3251(11) .061 Uiso d . 1 . . H H8 -.427(5) .686(3) -.0256(15) .088 Uiso d . 1 . . H H9 .080(4) .2857(19) .2291(10) .045 Uiso d . 1 . . H H10 .060(4) .451(2) .3212(11) .058 Uiso d . 1 . . H H11 -.200(5) .583(3) .0566(14) .088 Uiso d . 1 . . H H12 -.917(6) .396(3) -.0149(14) .088 Uiso d . 1 . . H H13 -.568(4) .210(2) .2920(10) .044 Uiso d . 1 . . H H15 -.102(8) .412(3) .1285(19) .124 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 C1 .0329(6) .0518(10) .0488(8) -.0036(7) .0012(6) .0074(7) O2 .0477(6) .0656(8) .0482(6) .0152(6) .0113(5) .0008(5) C3 .0699(10) .0454(11) .0435(8) .0187(9) -.0059(7) -.0023(7) C4 .0488(7) .0423(9) .0508(8) -.0055(7) -.0073(7) .0074(7) C5 .0308(6) .0416(9) .0404(7) .0042(6) .0012(5) .0078(6) O6 .0374(5) .0433(6) .0476(6) .0040(4) -.0043(4) .0130(5) C7 .0455(8) .0505(11) .0464(8) -.0043(7) -.0001(6) .0138(7) C8 .0389(6) .0403(9) .0379(6) .0057(6) -.0043(6) .0010(6) O9 .1342(16) .0565(10) .0839(10) .0363(11) -.0030(12) -.0191(8) O10 .0444(5) .0518(7) .0333(5) .0145(5) -.0019(4) .0032(5) C11 .0558(10) .0961(17) .0383(8) .0321(11) .0035(7) .0131(9) C12 .0442(7) .0564(10) .0312(6) .0128(7) .0018(5) .0004(6) C13 .0473(8) .0631(13) .0557(9) -.0015(8) .0052(7) .0044(8) C14 .0796(14) .0718(16) .0625(11) .0141(11) .0197(11) .0297(11) C15 .0736(12) .0996(18) .0362(8) .0353(13) -.0060(8) .0049(9) C16 .0541(10) .0805(16) .0555(10) .0118(10) -.0138(8) -.0236(10) C17 .0527(9) .0479(11) .0557(9) .0046(8) .0042(7) -.0069(8) 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 O2 . 1.445(2) y C1 C7 . 1.510(2) y C1 C8 . 1.507(2) y C1 H13 . .91(2) ? O2 C3 . 1.350(3) y C3 C4 . 1.501(3) y C3 O9 . 1.200(2) y C4 C5 . 1.507(3) y C4 H1 . .93(2) ? C4 H10 . .99(2) ? C5 O6 . 1.4334(17) y C5 C8 . 1.527(2) y C5 H9 . .98(2) ? O6 C7 . 1.4402(19) y C7 H3 . .94(2) ? C7 H7 . 1.06(3) ? C8 O10 . 1.4060(17) y C8 H2 . .98(2) ? O10 C11 . 1.4338(19) y C11 C12 . 1.501(2) y C11 H5 . 1.01(3) ? C11 H15 . 1.08(4) ? C12 C13 . 1.375(3) y C12 C17 . 1.378(3) y C13 C14 . 1.385(3) y C13 H11 . .98(3) ? C14 C15 . 1.368(4) y C14 H8 . .93(3) ? C15 C16 . 1.372(4) y C15 H6 . 1.07(4) ? C16 C17 . 1.386(3) y C16 H12 . 1.01(3) ? C17 H4 . 1.05(3) ? _cod_database_code 2200243