#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006243.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_2006243 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 759 _journal_page_last 761 _publ_section_title ; Planar Chirality in 2,2-Diphenyl-1,3,6,9-tetraoxacycloundecane ; loop_ _publ_author_name 'Hatsue Tamura' 'Shinya Ueno' 'Kazuhide Ogawa' 'Toshikazu Nagai' 'Takumi Oshima' _chemical_formula_sum 'C19 H22 O4' _chemical_formula_weight 314.38 _chemical_melting_point '378-379' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 13.476(2) _cell_length_b 14.0400(10) _cell_length_c 10.3145(9) _cell_angle_alpha 103.953(8) _cell_angle_beta 105.200(8) _cell_angle_gamma 67.291(8) _cell_volume 1715.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_meas 1.21 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .046 _refine_ls_wR_factor_obs .049 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_calc_attached_atom O1 .67310(10) .07230(10) .68000(10) .0579(5) Uani ? ? O2 .6477(2) .28680(10) .6788(2) .0820(7) Uani ? ? O3 .8923(2) .20470(10) .7615(2) .0803(7) Uani ? ? O4 .86230(10) .00420(10) .70180(10) .0565(5) Uani ? ? O5 .63330(10) .41530(10) .27680(10) .0539(5) Uani ? ? O6 .54660(10) .2471(2) .2357(2) .0759(7) Uani ? ? O7 .7893(2) .12410(10) .2892(2) .0743(6) Uani ? ? O8 .81740(10) .31650(10) .28010(10) .0552(5) Uani ? ? C1 .7664(2) -.0198(2) .6812(2) .0500(7) Uani ? ? C2 .6732(2) .1490(2) .8004(3) .0686(9) Uani ? ? C3 .6019(2) .2537(2) .7602(3) .0870(10) Uani ? ? C4 .7184(3) .3432(2) .7516(3) .0890(10) Uani ? ? C5 .8260(3) .2972(2) .7074(3) .0880(10) Uani ? ? C6 .9391(2) .1196(2) .6654(3) .0810(10) Uani ? ? C7 .8659(2) .0565(2) .6001(3) .0675(9) Uani ? ? C8 .7486(2) -.0883(2) .5445(2) .0508(7) Uani ? ? C9 .6484(2) -.0674(2) .4578(3) .0648(9) Uani ? ? C10 .6351(3) -.1347(3) .3372(3) .0810(10) Uani ? ? C11 .7201(3) -.2211(3) .3023(3) .0870(10) Uani ? ? C12 .8200(3) -.2414(2) .3863(3) .0910(10) Uani ? ? C13 .8347(2) -.1756(2) .5078(3) .0720(9) Uani ? ? C14 .7802(2) -.0761(2) .7965(2) .0518(7) Uani ? ? C15 .8785(2) -.1123(2) .8833(3) .0701(9) Uani ? ? C16 .8881(3) -.1677(2) .9845(3) .0880(10) Uani ? ? C17 .7989(4) -.1851(3) .9990(3) .0910(10) Uani ? ? C18 .7011(3) -.1495(2) .9140(3) .0870(10) Uani ? ? C19 .6919(2) -.0959(2) .8137(3) .0702(9) Uani ? ? C20 .7383(2) .4183(2) .2855(2) .0494(7) Uani ? ? C21 .6231(2) .3738(2) .3858(2) .0633(8) Uani ? ? C22 .5283(2) .3357(2) .3376(3) .0720(10) Uani ? ? C23 .6018(3) .1498(3) .2838(3) .0880(10) Uani ? ? C24 .7015(3) .0866(2) .2239(3) .0910(10) Uani ? ? C25 .8462(2) .1370(2) .2019(3) .0682(9) Uani ? ? C26 .7979(2) .2432(2) .1614(2) .0614(8) Uani ? ? C27 .7302(2) .4702(2) .1676(2) .0507(7) Uani ? ? C28 .6308(2) .5296(2) .0998(2) .0596(8) Uani ? ? C29 .6256(3) .5831(2) .0004(3) .0740(10) Uani ? ? C30 .7193(3) .5761(2) -.0334(3) .0810(10) Uani ? ? C31 .8196(3) .5167(3) .0308(3) .0810(10) Uani ? ? C32 .8250(2) .4634(2) .1318(3) .0690(9) Uani ? ? C33 .7748(2) .4811(2) .4197(2) .0504(7) Uani ? ? C34 .8779(2) .4467(2) .4967(3) .0674(9) Uani ? ? C35 .9077(2) .5087(3) .6166(3) .0840(10) Uani ? ? C36 .8359(3) .6032(3) .6597(3) .0800(10) Uani ? ? C37 .7331(3) .6382(2) .5834(3) .0820(10) Uani ? ? C38 .7029(2) .5774(2) .4641(3) .0702(9) Uani ? ? H1 .6448 .1343 .8655 .0822 Uiso calc C2) H2 .7456 .1485 .8380 .0822 Uiso calc C2) H3 .5914 .3038 .8403 .1041 Uiso calc C3) H4 .5332 .2495 .7107 .1041 Uiso calc C3) H5 .6850 .4137 .7358 .1067 Uiso calc C4) H6 .7297 .3414 .8459 .1067 Uiso calc C4) H7 .8627 .3466 .7375 .1054 Uiso calc C5) H8 .8140 .2816 .6109 .1054 Uiso calc C5) H9 .9521 .1455 .5967 .0972 Uiso calc C6) H10 1.0066 .0757 .7098 .0972 Uiso calc C6) H11 .8944 .0065 .5266 .0810 Uiso calc C7) H12 .7943 .1012 .5674 .0810 Uiso calc C7) H13 .5885 -.0068 .4806 .0777 Uiso calc C9) H14 .5656 -.1203 .2783 .0976 Uiso calc C10) H15 .7100 -.2670 .2197 .1044 Uiso calc C11) H16 .8799 -.3011 .3614 .1091 Uiso calc C12) H17 .9044 -.1907 .5662 .0863 Uiso calc C13) H18 .9404 -.0995 .8743 .0841 Uiso calc C15) H19 .9567 -.1933 1.0431 .1055 Uiso calc C16) H20 .8051 -.2220 1.0684 .1094 Uiso calc C17) H21 .6391 -.1618 .9241 .1040 Uiso calc C18) H22 .6233 -.0719 .7548 .0842 Uiso calc C19) H23 .6883 .3176 .4101 .0760 Uiso calc C21) H24 .6106 .4271 .4627 .0760 Uiso calc C21) H25 .4661 .3903 .3022 .0864 Uiso calc C22) H26 .5143 .3184 .4129 .0864 Uiso calc C22) H27 .6229 .1625 .3799 .1060 Uiso calc C23) H28 .5532 .1114 .2601 .1060 Uiso calc C23) H29 .6852 .0911 .1297 .1095 Uiso calc C24) H30 .7227 .0157 .2349 .1095 Uiso calc C24) H31 .9199 .1262 .2471 .0818 Uiso calc C25) H32 .8446 .0865 .1221 .0818 Uiso calc C25) H33 .7214 .2598 .1283 .0737 Uiso calc C26) H34 .8318 .2452 .0927 .0737 Uiso calc C26) H35 .5649 .5338 .1218 .0715 Uiso calc C28) H36 .5566 .6246 -.0441 .0885 Uiso calc C29) H37 .7154 .6125 -.1021 .0968 Uiso calc C30) H38 .8848 .5121 .0066 .0971 Uiso calc C31) H39 .8942 .4221 .1763 .0828 Uiso calc C32) H40 .9290 .3806 .4682 .0809 Uiso calc C34) H41 .9794 .4845 .6691 .1010 Uiso calc C35) H42 .8568 .6446 .7421 .0963 Uiso calc C36) H43 .6825 .7044 .6125 .0989 Uiso calc C37) H44 .6313 .6024 .4117 .0842 Uiso calc C38) 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 .0570(10) .0500(10) .0560(10) -.0084(8) .0086(8) .0067(8) O2 .103(2) .0620(10) .0670(10) -.0260(10) -.0050(10) .0140(10) O3 .0960(10) .0630(10) .0720(10) -.0310(10) -.0130(10) .0170(10) O4 .0570(10) .0600(10) .0560(10) -.0259(9) .0068(8) .0103(8) O5 .0520(10) .0650(10) .0485(9) -.0231(8) .0033(7) .0163(8) O6 .0860(10) .0810(10) .0690(10) -.0420(10) -.0060(10) .0260(10) O7 .0820(10) .0770(10) .0740(10) -.0370(10) .0100(10) .0190(10) O8 .0590(10) .0490(10) .0492(9) -.0152(8) .0018(8) .0068(8) C1 .0470(10) .0480(10) .0530(10) -.0130(10) .0100(10) .0070(10) C2 .082(2) .057(2) .058(2) -.0130(10) .0230(10) .0000(10) C3 .083(2) .059(2) .094(2) -.002(2) .019(2) .001(2) C4 .121(3) .052(2) .078(2) -.026(2) -.003(2) .010(2) C5 .116(3) .066(2) .080(2) -.039(2) -.005(2) .020(2) C6 .076(2) .073(2) .103(2) -.034(2) .014(2) .019(2) C7 .083(2) .069(2) .063(2) -.037(2) .0220(10) .0050(10) C8 .0570(10) .0480(10) .0510(10) -.0200(10) .0120(10) .0090(10) C9 .064(2) .073(2) .059(2) -.0300(10) .0070(10) .0080(10) C10 .091(2) .101(2) .063(2) -.057(2) -.001(2) .009(2) C11 .134(3) .088(2) .056(2) -.065(2) .021(2) -.007(2) C12 .112(3) .070(2) .076(2) -.022(2) .031(2) -.016(2) C13 .077(2) .063(2) .064(2) -.015(2) .0130(10) .0020(10) C14 .058(2) .0490(10) .0450(10) -.0170(10) .0120(10) .0010(10) C15 .072(2) .080(2) .054(2) -.022(2) .0070(10) .0130(10) C16 .102(3) .094(2) .055(2) -.025(2) -.004(2) .025(2) C17 .143(3) .083(2) .061(2) -.044(2) .029(2) .014(2) C18 .106(3) .084(2) .088(2) -.041(2) .032(2) .017(2) C19 .076(2) .071(2) .071(2) -.029(2) .0140(10) .0170(10) C20 .0490(10) .0500(10) .0480(10) -.0160(10) .0060(10) .0100(10) C21 .067(2) .083(2) .0480(10) -.033(2) .0060(10) .0160(10) C22 .060(2) .092(2) .073(2) -.030(2) .0090(10) .028(2) C23 .088(2) .089(2) .108(2) -.049(2) .003(2) .036(2) C24 .102(3) .075(2) .108(2) -.046(2) .013(2) .015(2) C25 .067(2) .056(2) .075(2) -.0160(10) .0120(10) .0080(10) C26 .074(2) .054(2) .0530(10) -.0210(10) .0100(10) .0040(10) C27 .063(2) .0500(10) .0420(10) -.0240(10) .0110(10) .0020(10) C28 .074(2) .053(2) .0470(10) -.0150(10) .0110(10) .0100(10) C29 .105(2) .058(2) .054(2) -.021(2) .014(2) .0130(10) C30 .136(3) .072(2) .052(2) -.058(2) .013(2) .0080(10) C31 .110(3) .104(2) .062(2) -.072(2) .027(2) .001(2) C32 .075(2) .085(2) .058(2) -.041(2) .0090(10) .0100(10) C33 .059(2) .055(2) .0440(10) -.0250(10) .0100(10) .0090(10) C34 .068(2) .066(2) .063(2) -.0270(10) .0010(10) .0040(10) C35 .083(2) .096(2) .068(2) -.045(2) -.010(2) .005(2) C36 .108(3) .092(2) .059(2) -.064(2) .020(2) -.009(2) C37 .095(2) .072(2) .079(2) -.035(2) .028(2) -.015(2) C38 .073(2) .065(2) .064(2) -.020(2) .0130(10) -.0030(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.413(3) yes O1 C2 . . 1.434(3) yes O2 C3 . . 1.408(3) yes O2 C4 . . 1.421(3) yes O3 C5 . . 1.410(3) yes O3 C6 . . 1.408(3) yes O4 C1 . . 1.409(3) yes O4 C7 . . 1.438(3) yes O5 C20 . . 1.409(3) yes O5 C21 . . 1.443(3) yes O6 C22 . . 1.407(3) yes O6 C23 . . 1.419(3) yes O7 C24 . . 1.422(3) yes O7 C25 . . 1.407(3) yes O8 C20 . . 1.414(3) yes O8 C26 . . 1.434(3) yes C1 C8 . . 1.523(3) no C1 C14 . . 1.517(3) no C2 C3 . . 1.500(4) yes C4 C5 . . 1.486(4) yes C6 C7 . . 1.501(4) yes C8 C9 . . 1.377(3) no C8 C13 . . 1.379(3) no C9 C10 . . 1.386(4) no C10 C11 . . 1.359(4) no C11 C12 . . 1.362(4) no C12 C13 . . 1.384(4) no C14 C15 . . 1.375(3) no C14 C19 . . 1.383(3) no C15 C16 . . 1.399(4) no C16 C17 . . 1.365(4) no C17 C18 . . 1.361(4) no C18 C19 . . 1.375(4) no C20 C27 . . 1.524(3) no C20 C33 . . 1.525(3) no C21 C22 . . 1.493(3) yes C23 C24 . . 1.492(4) yes C25 C26 . . 1.492(3) yes C27 C28 . . 1.380(3) no C27 C32 . . 1.383(3) no C28 C29 . . 1.383(3) no C29 C30 . . 1.357(4) no C30 C31 . . 1.374(4) no C31 C32 . . 1.395(4) no C33 C34 . . 1.372(3) no C33 C38 . . 1.378(3) no C34 C35 . . 1.392(3) no C35 C36 . . 1.358(4) no C36 C37 . . 1.366(4) no C37 C38 . . 1.381(4) no