#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007101.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_2007101 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 428 _journal_page_last 430 _publ_section_title ; (3S)-4,4-Dimethyl-2-oxotetrahydrofuran-3-yl (2S)-2-(1,4-Benzodioxin-6-yl)propionate ; loop_ _publ_author_name "M. Teresa V\'azquez," 'M. Dolors Pujol' 'Xavier Solans' _chemical_formula_sum 'C17 H18 O6' _chemical_formula_weight 318.32 _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 26.094(4) _cell_length_b 9.717(2) _cell_length_c 6.325(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1603.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.318 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0491 _refine_ls_wR_factor_obs .1086 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .23224(10) 1.0076(3) .2087(5) .0697(9) Uani d . 1 . O O2 .28256(11) .8282(3) .1598(5) .0778(10) Uani d . 1 . O O3 .19361(11) .6717(3) .1077(4) .0621(8) Uani d . 1 . O O4 .14790(13) .6335(3) -.1783(6) .0992(12) Uani d . 1 . O O5 .04512(13) .1580(4) -.3187(6) .1013(12) Uani d . 1 . O O6 -.01503(13) .1786(4) .0522(8) .1118(14) Uani d . 1 . O C1 .2413(2) .8809(4) .1545(7) .0594(11) Uani d . 1 . C C2 .19144(15) .8147(4) .0767(6) .0514(10) Uani d . 1 . C H2 .18740(15) .8337(4) -.0746(6) .117(4) Uiso calc R 1 . H C3 .15220(15) .8957(4) .1976(7) .0595(11) Uani d . 1 . C C4 .1764(2) 1.0360(4) .1919(8) .0664(12) Uani d . 1 . C H4 .1685(2) 1.0830(4) .0606(8) .117(4) Uiso calc R 1 . H H4A .1647(2) 1.0919(4) .3094(8) .117(4) Uiso calc R 1 . H C5 .0991(2) .8992(5) .0953(10) .090(2) Uani d . 1 . C H5 .0763(2) .9527(5) .1817(10) .117(4) Uiso calc R 1 . H H5A .0861(2) .8072(5) .0827(10) .117(4) Uiso calc R 1 . H H5B .1015(2) .9402(5) -.0424(10) .117(4) Uiso calc R 1 . H C6 .1482(2) .8471(6) .4242(7) .085(2) Uani d . 1 . C H6 .1229(2) .9007(6) .4972(7) .117(4) Uiso calc R 1 . H H6A .1808(2) .8579(6) .4928(7) .117(4) Uiso calc R 1 . H H6B .1385(2) .7519(6) .4265(7) .117(4) Uiso calc R 1 . H C7 .1711(2) .5881(5) -.0364(9) .0718(13) Uani d . 1 . C C8 .1786(2) .4386(4) .0008(10) .0740(15) Uani d . 1 . C H8 .1951(2) .4030(4) -.1272(10) .117(4) Uiso calc R 1 . H C9 .2136(2) .4034(5) .1782(13) .092(3) Uani d . 1 . C H9 .2161(2) .3051(5) .1906(13) .117(4) Uiso calc R 1 . H H9A .2003(2) .4409(5) .3074(13) .117(4) Uiso calc R 1 . H H9B .2469(2) .4413(5) .1511(13) .117(4) Uiso calc R 1 . H C10 .1266(2) .3682(4) .0123(8) .0597(11) Uani d . 1 . C C11 .10818(15) .2961(4) -.1528(7) .0640(12) Uani d . 1 . C H11 .12787(15) .2894(4) -.2749(7) .117(4) Uiso calc R 1 . H C12 .0611(2) .2321(4) -.1465(8) .0640(12) Uani d . 1 . C C13 .0308(2) .2395(5) .0306(9) .0717(13) Uani d . 1 . C C14 .0500(2) .3108(7) .2021(10) .111(2) Uani d . 1 . C H14 .0315(2) .3134(7) .3275(10) .117(4) Uiso calc R 1 . H C15 .0970(2) .3793(6) .1890(9) .094(2) Uani d . 1 . C H15 .1083(2) .4328(6) .3018(9) .117(4) Uiso calc R 1 . H C16 -.0322(8) .120(3) -.136(3) .081(9) Uani d P .83(6) 1 C H16 -.0660(8) .089(3) -.142(3) .117(4) Uiso calc PR .83(6) 1 H C16' -.017(3) .075(9) -.112(5) .08(3) Uani d P .17(6) 2 C H16' -.026(3) -.015(9) -.079(5) .117(4) Uiso calc PR .17(6) 2 H C17 -.0050(3) .1047(10) -.3000(15) .078(3) Uani d . 1 . C H17 -.0186(3) .0561(10) -.4135(15) .117(4) Uiso calc R 1 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 O1 .070(2) .061(2) .078(2) -.014(2) -.016(2) .005(2) O2 .060(2) .086(2) .087(2) .006(2) -.012(2) .017(2) O3 .068(2) .057(2) .062(2) -.0007(13) -.019(2) .0056(15) O4 .102(2) .086(2) .110(3) -.026(2) -.056(3) .015(2) O5 .074(2) .141(3) .088(2) -.021(2) -.018(2) -.020(3) O6 .061(2) .134(3) .140(4) -.030(2) .008(2) .026(3) C1 .061(3) .054(2) .063(3) -.001(2) -.015(2) .017(2) C2 .057(2) .044(2) .053(2) -.010(2) -.008(2) .004(2) C3 .054(2) .068(2) .057(3) .006(2) -.015(2) .000(2) C4 .062(2) .059(2) .079(3) .001(2) -.016(2) -.003(2) C5 .064(3) .094(3) .113(4) .016(3) -.032(3) -.005(4) C6 .080(3) .114(4) .061(3) -.004(3) .011(2) .014(3) C7 .055(2) .075(3) .085(4) -.021(2) -.023(3) .005(3) C8 .058(3) .051(2) .112(4) -.007(2) -.014(3) .004(3) C9 .092(4) .077(3) .107(8) -.026(3) -.050(6) .041(5) C10 .048(2) .047(2) .084(3) .002(2) -.009(2) -.002(2) C11 .053(2) .067(3) .072(3) -.001(2) -.007(2) .004(2) C12 .054(2) .062(3) .076(3) -.003(2) -.023(2) .003(3) C13 .056(2) .075(3) .084(3) -.011(2) -.004(3) .018(3) C14 .098(4) .155(5) .081(4) -.014(4) .028(4) -.003(4) C15 .105(4) .111(4) .067(3) -.013(4) -.007(4) -.013(4) C16 .062(8) .095(18) .085(11) -.043(12) -.023(7) -.007(12) C16' .07(4) .08(5) .08(4) -.04(4) -.05(3) .01(4) C17 .077(6) .081(9) .075(7) -.030(6) -.027(6) -.031(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 O1 C1 . 1.300(5) yes O1 C4 . 1.486(5) yes O2 C1 . 1.192(4) yes O3 C7 . 1.355(5) yes O3 C2 . 1.405(4) yes O4 C7 . 1.169(5) yes O5 C12 . 1.371(5) no O5 C17 . 1.411(8) no O6 C13 . 1.342(5) no O6 C16 . 1.396(14) no O6 C16' . 1.45(6) no C1 C2 . 1.532(5) yes C2 C3 . 1.500(6) yes C2 H2 . .98 no C3 C4 . 1.503(5) yes C3 C6 . 1.512(6) no C3 C5 . 1.531(6) no C4 H4 . .97 no C4 H4A . .97 no C5 H5 . .96 no C5 H5A . .96 no C5 H5B . .96 no C6 H6 . .96 no C6 H6A . .96 no C6 H6B . .96 no C7 C8 . 1.485(6) yes C8 C9 . 1.486(7) no C8 C10 . 1.522(6) no C8 H8 . .98 no C9 H9 . .96 no C9 H9A . .96 no C9 H9B . .96 no C10 C11 . 1.345(6) no C10 C15 . 1.361(7) no C11 C12 . 1.379(6) no C11 H11 . .93 no C12 C13 . 1.372(6) no C13 C14 . 1.381(8) no C14 C15 . 1.398(7) no C14 H14 . .93 no C15 H15 . .93 no C16 C17 . 1.265(13) no C16 H16 . .93 no C16' C17 . 1.26(3) no C16' H16' . .93 no C17 H17 . .93 no _cod_database_code 2007101