#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200165.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_2200165 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o366 _journal_page_last o367 _publ_section_title ; A novel chiral C~2~ axially symmetric acenaphthoquinone diketal ; loop_ _publ_author_name 'Parvez, Masood' 'Simion, Dan V.' 'Sorensen, Ted S.' _chemical_name_common 'bis Dioxane' _chemical_formula_moiety 'C20 H22 O4' _chemical_formula_sum 'C20 H22 O4' _chemical_formula_iupac 'C20 H22 O4' _chemical_formula_weight 326.38 _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 9.799(3) _cell_length_b 19.331(5) _cell_length_c 9.054(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1715.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.264 _diffrn_ambient_temperature 200(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 O1 .4224(4) .8113(2) .1498(5) .0382(11) Uani d . 1 . . O O2 .2437(4) .7621(2) .0262(4) .0382(12) Uani d . 1 . . O O3 .2818(5) .8308(2) .3954(4) .0396(12) Uani d . 1 . . O O4 .0994(4) .8184(2) .2423(4) .0368(11) Uani d . 1 . . O C1 .2786(6) .6664(3) .3185(6) .0330(15) Uani d . 1 . . C C2 .1912(7) .7163(3) .3759(6) .0343(16) Uani d . 1 . . C C3 .1042(7) .6992(3) .4889(7) .0417(17) Uani d . 1 . . C H3 .0432 .7322 .5269 .050 Uiso calc R 1 . . H C4 .1073(8) .6331(4) .5462(7) .052(2) Uani d . 1 . . C H4 .0482 .6219 .6244 .062 Uiso calc R 1 . . H C5 .1956(7) .5822(4) .4917(7) .0476(19) Uani d . 1 . . C H5 .1958 .5377 .5334 .057 Uiso calc R 1 . . H C6 .2844(7) .5981(3) .3737(7) .0394(17) Uani d . 1 . . C C7 .3782(7) .5544(3) .3019(8) .0457(18) Uani d . 1 . . C H7 .3869 .5082 .3332 .055 Uiso calc R 1 . . H C8 .4574(7) .5777(3) .1869(8) .048(2) Uani d . 1 . . C H8 .5202 .5473 .1430 .058 Uiso calc R 1 . . H C9 .4475(7) .6451(4) .1335(7) .0425(18) Uani d . 1 . . C H9 .5016 .6594 .0534 .051 Uiso calc R 1 . . H C10 .3567(5) .6912(3) .1997(7) .0308(15) Uani d . 1 . . C C11 .3138(6) .7633(3) .1641(6) .0354(16) Uani d . 1 . . C C12 .2172(6) .7847(3) .2969(6) .0302(14) Uani d . 1 . . C C13 .4487(6) .8185(3) -.0069(7) .0368(16) Uani d . 1 . . C H13 .5049 .7790 -.0405 .044 Uiso calc R 1 . . H C14 .3072(6) .8118(4) -.0709(6) .0384(16) Uani d . 1 . . C H14 .2594 .8567 -.0614 .046 Uiso calc R 1 . . H C15 .5246(7) .8837(3) -.0339(8) .059(2) Uani d . 1 . . C H15A .6136 .8809 .0125 .088 Uiso calc R 1 . . H H15B .4740 .9222 .0075 .088 Uiso calc R 1 . . H H15C .5356 .8904 -.1394 .088 Uiso calc R 1 . . H C16 .2968(8) .7876(4) -.2260(6) .066(2) Uani d . 1 . . C H16A .2016 .7858 -.2550 .099 Uiso calc R 1 . . H H16B .3367 .7418 -.2343 .099 Uiso calc R 1 . . H H16C .3454 .8193 -.2901 .099 Uiso calc R 1 . . H C17 .2239(7) .8971(3) .3690(7) .0408(17) Uani d . 1 . . C H17 .2700 .9188 .2834 .049 Uiso calc R 1 . . H C18 .0793(7) .8804(3) .3288(8) .0438(18) Uani d . 1 . . C H18 .0271 .8691 .4192 .053 Uiso calc R 1 . . H C19 .2438(7) .9423(4) .5052(7) .057(2) Uani d . 1 . . C H19A .3405 .9502 .5208 .085 Uiso calc R 1 . . H H19B .2056 .9191 .5908 .085 Uiso calc R 1 . . H H19C .1980 .9862 .4908 .085 Uiso calc R 1 . . H C20 .0015(8) .9315(3) .2383(9) .059(2) Uani d . 1 . . C H20A -.0899 .9141 .2204 .088 Uiso calc R 1 . . H H20B .0476 .9385 .1447 .088 Uiso calc R 1 . . H H20C -.0039 .9751 .2910 .088 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 O1 .033(2) .046(3) .036(2) -.006(2) .005(2) -.001(2) O2 .038(3) .052(3) .025(2) -.006(2) -.005(2) .000(2) O3 .040(3) .039(3) .039(2) .003(2) -.008(2) -.009(2) O4 .035(2) .035(2) .041(2) .005(2) -.004(2) -.007(2) C1 .026(3) .051(4) .022(3) -.007(3) -.003(3) .001(3) C2 .032(3) .043(4) .028(3) -.004(3) -.006(3) -.001(3) C3 .041(4) .046(4) .038(4) .002(4) .003(4) .003(4) C4 .052(5) .070(5) .034(4) -.017(5) .006(4) .011(4) C5 .048(4) .046(4) .049(4) -.013(4) -.006(4) .019(4) C6 .040(4) .039(4) .040(4) -.008(3) -.005(4) .003(3) C7 .053(4) .033(4) .051(4) .008(4) -.001(4) -.002(4) C8 .048(4) .037(4) .060(5) .006(3) .012(4) -.011(4) C9 .042(4) .050(5) .035(4) -.001(4) .002(4) -.005(4) C10 .022(3) .035(4) .035(3) -.003(3) -.003(3) -.007(3) C11 .032(3) .051(4) .024(3) -.007(3) -.002(3) -.004(3) C12 .023(3) .037(4) .031(3) .003(3) -.002(3) -.007(3) C13 .040(4) .029(3) .042(4) .007(3) .008(3) .006(3) C14 .031(3) .042(4) .042(4) .010(3) .006(3) .007(3) C15 .057(5) .047(5) .072(5) .000(4) .018(5) .012(4) C16 .061(5) .107(7) .030(4) .016(5) .001(4) .006(4) C17 .053(4) .033(4) .036(4) -.007(3) .010(4) -.004(3) C18 .040(4) .050(4) .041(4) -.001(4) .008(4) -.010(3) C19 .058(5) .053(4) .059(5) .007(4) -.007(4) -.026(4) C20 .070(5) .037(4) .070(5) .014(4) -.021(4) -.008(4) 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 C11 . 1.418(7) n O1 C13 . 1.449(7) n O2 C11 . 1.425(7) n O2 C14 . 1.443(7) n O3 C12 . 1.411(7) n O3 C17 . 1.423(7) n O4 C12 . 1.415(7) n O4 C18 . 1.444(7) n C1 C2 . 1.391(8) n C1 C10 . 1.405(8) n C1 C6 . 1.413(8) n C2 C3 . 1.371(8) n C2 C12 . 1.525(8) n C3 C4 . 1.379(9) n C3 H3 . .9400 n C4 C5 . 1.400(10) n C4 H4 . .9400 n C5 C6 . 1.411(9) n C5 H5 . .9400 n C6 C7 . 1.408(9) n C7 C8 . 1.374(9) n C7 H7 . .9400 n C8 C9 . 1.392(9) n C8 H8 . .9400 n C9 C10 . 1.395(8) n C9 H9 . .9400 n C10 C11 . 1.492(9) n C11 C12 . 1.585(8) n C13 C15 . 1.482(8) n C13 C14 . 1.508(9) n C13 H13 . .9900 n C14 C16 . 1.483(8) n C14 H14 . .9900 n C15 H15A . .9700 n C15 H15B . .9700 n C15 H15C . .9700 n C16 H16A . .9700 n C16 H16B . .9700 n C16 H16C . .9700 n C17 C18 . 1.499(9) n C17 C19 . 1.524(8) n C17 H17 . .9900 n C18 C20 . 1.493(9) n C18 H18 . .9900 n C19 H19A . .9700 n C19 H19B . .9700 n C19 H19C . .9700 n C20 H20A . .9700 n C20 H20B . .9700 n C20 H20C . .9700 n _cod_database_code 2200165