#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007467.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_2007467 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 1049 _journal_page_last 1052 _publ_section_title ; Benzophenone Crown Ether Acetals with 14- and 17-Membered Rings ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name ' Hatsue Tamura ' ' Shinya Ueno ' ' Kazuhide Ogawa ' ' Toshikazu Nagai ' ' Takumi Oshima ' _chemical_formula_sum 'C23 H30 O6' _chemical_formula_weight 402.49 _chemical_melting_point .334E-305 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.948(2) _cell_length_b 11.703(2) _cell_length_c 14.725(2) _cell_angle_alpha 90 _cell_angle_beta 116.753(8) _cell_angle_gamma 90 _cell_volume 2146.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.246 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .051 _refine_ls_wR_factor_obs .141 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 _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group O1 .06607(5) .12964(6) .71872(5) .0526(2) Uani d . . 1.00 . O2 .18627(7) -.03602(8) .94545(6) .0757(3) Uani d . . 1.00 . O3 .16271(7) -.25622(8) 1.02884(7) .0872(3) Uani d . . 1.00 . O4 -.06512(7) -.23772(8) .88928(6) .0789(3) Uani d . . 1.00 . O5 -.18612(8) .01922(9) .76256(7) .0611(3) Uani d . PD .7490(10) 1 O5' -.1417(3) -.0196(3) .7354(2) .071660(10) Uiso d . PD .2510(10) 2 O6 -.10407(5) .20171(6) .67756(5) .0541(2) Uani d . . 1.00 . C1 -.00408(8) .22251(9) .67651(7) .0488(3) Uani d . . 1.00 . C2 .09104(9) .10070(10) .82140(8) .0567(4) Uani d . . 1.00 . C3 .15380(9) -.00750(10) .84449(8) .0598(4) Uani d . . 1.00 . C4 .26250(10) -.12630(10) .98060(10) .0808(5) Uani d . . 1.00 . C5 .25410(10) -.18620(10) 1.06620(10) .0823(5) Uani d . . 1.00 . C6 .08510(10) -.22650(10) 1.05985(9) .0714(4) Uani d . . 1.00 . C7 -.01910(10) -.28040(10) .99210(10) .0730(4) Uani d . . 1.00 . C8 -.10510(10) -.12950(10) .87950(10) .0873(6) Uani d . D 1.00 . C9 -.15430(10) -.09610(10) .77080(10) .0551(5) Uani d . PD .7490(10) 1 C9' -.1901(5) -.0821(6) .7885(4) .09898(3) Uiso d . PD .2510(10) 2 C10 -.23460(10) .06070(10) .66140(10) .0718(5) Uani d . D 1.00 . C11 -.16378(9) .10610(10) .61821(9) .0666(4) Uani d . . 1.00 . C12 -.01823(8) .23538(9) .56780(7) .0496(3) Uani d . . 1.00 . C13 .01930(10) .15580(10) .52359(9) .0675(4) Uani d . . 1.00 . C14 .00210(10) .16910(10) .42404(9) .0818(4) Uani d . . 1.00 . C15 -.04950(10) .26120(10) .36858(8) .0695(4) Uani d . . 1.00 . C16 -.08530(10) .34190(10) .41170(10) .0870(5) Uani d . . 1.00 . C17 -.07150(10) .32910(10) .50977(9) .0858(5) Uani d . . 1.00 . C18 .04025(9) .33152(9) .73691(7) .0520(3) Uani d . . 1.00 . C19 -.02400(10) .40990(10) .75338(8) .0671(4) Uani d . . 1.00 . C20 .01900(10) .50860(10) .80770(10) .0869(5) Uani d . . 1.00 . C21 .12600(10) .52950(10) .84680(10) .0955(6) Uani d . . 1.00 . C22 .19190(10) .45300(10) .82980(10) .0854(5) Uani d . . 1.00 . C23 .14890(10) .35510(10) .77436(9) .0656(4) Uani d . . 1.00 . H1 .1314 .1599 .8662 .0665 Uiso calc C2 . 1.00 . H2 .0262 .0893 .8275 .0665 Uiso calc C2 . 1.00 . H3 .2156 .0033 .8338 .0732 Uiso calc C3 . 1.00 . H4 .1113 -.0671 .8024 .0732 Uiso calc C3 . 1.00 . H5 .2492 -.1787 .9270 .0975 Uiso calc C4 . 1.00 . H6 .3335 -.0957 1.0038 .0975 Uiso calc C4 . 1.00 . H7 .2486 -.1300 1.1107 .1027 Uiso calc C5 . 1.00 . H8 .3167 -.2306 1.1024 .1027 Uiso calc C5 . 1.00 . H9 .1068 -.2529 1.1270 .0890 Uiso calc C6 . 1.00 . H10 .0767 -.1462 1.0570 .0890 Uiso calc C6 . 1.00 . H11 -.0681 -.2661 1.0192 .0885 Uiso calc C7 . 1.00 . H12 -.0086 -.3600 .9898 .0885 Uiso calc C7 . 1.00 . H13 -.1584 -.1268 .9038 .1067 Uiso calc C8 P .7490(10) . H14 -.0488 -.0772 .9198 .1067 Uiso calc C8 P .7490(10) . H15 -.2131 -.1437 .7320 .0680 Uiso calc C9 P .7490(10) . H16 -.1011 -.1043 .7457 .0680 Uiso calc C9 P .7490(10) . H17 -.2764 -.0005 .6183 .0872 Uiso calc C10 P .7490(10) . H18 -.2833 .1207 .6576 .0872 Uiso calc C10 P .7490(10) . H19 -.2060 .1293 .5501 .0796 Uiso calc C11 . 1.00 . H20 -.1156 .0474 .6205 .0796 Uiso calc C11 . 1.00 . H21 .0578 .0917 .5617 .0783 Uiso calc C13 . 1.00 . H22 .0264 .1118 .3940 .0997 Uiso calc C14 . 1.00 . H23 -.0605 .2702 .3005 .0822 Uiso calc C15 . 1.00 . H24 -.1198 .4076 .3744 .1015 Uiso calc C16 . 1.00 . H25 -.0995 .3852 .5382 .1036 Uiso calc C17 . 1.00 . H26 -.0988 .3949 .7272 .0790 Uiso calc C19 . 1.00 . H27 -.0268 .5621 .8173 .1054 Uiso calc C20 . 1.00 . H28 .1559 .5963 .8857 .1093 Uiso calc C21 . 1.00 . H29 .2669 .4676 .8562 .1026 Uiso calc C22 . 1.00 . H30 .1940 .3031 .7614 .0776 Uiso calc C23 . 1.00 . 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 .0630(4) .0489(4) .0430(3) .0157(3) .0213(3) .0036(3) O2 .0897(5) .0757(5) .0616(4) .0331(4) .0338(3) .0205(4) O3 .0913(4) .0763(6) .1158(5) -.0075(5) .0659(4) -.0200(5) O4 .0890(5) .0671(5) .0712(5) -.0029(5) .0278(4) -.0081(4) O5 .0788(6) .0498(6) .0561(5) .0014(5) .0315(4) -.0065(5) O6 .0566(3) .0483(4) .0587(3) .0046(3) .0270(3) -.0044(3) C1 .0519(5) .0454(5) .0472(5) .0092(4) .0207(4) .0014(4) C2 .0673(6) .0510(6) .0488(5) .0110(5) .0234(4) .0045(5) C3 .0669(6) .0558(7) .0534(5) .0101(5) .0241(4) .0067(5) C4 .0676(6) .0833(9) .0933(7) .0257(6) .0376(5) .0386(7) C5 .0651(7) .0894(9) .0848(8) .0071(7) .0269(6) .0294(7) C6 .0717(6) .0765(8) .0637(6) .0061(6) .0283(5) -.0048(6) C7 .0882(7) .0665(8) .0686(6) -.0015(7) .0391(5) -.0002(6) C8 .1089(10) .0586(8) .0809(8) -.0020(8) .0307(7) -.0036(7) C9 .0555(7) .0426(7) .0570(7) -.0020(7) .0163(6) -.0061(7) C10 .0659(7) .0671(8) .0688(7) -.0077(6) .0184(5) .0077(6) C11 .0626(6) .0669(8) .0618(6) -.0038(6) .0204(5) -.0129(6) C12 .0536(5) .0468(6) .0450(5) .0045(5) .0191(4) .0009(4) C13 .0981(6) .0484(6) .0653(5) .0216(6) .0451(4) .0091(5) C14 .1348(8) .0625(7) .0703(5) .0231(7) .0658(5) .0050(6) C15 .0873(7) .0719(8) .0505(5) -.0051(7) .0320(5) .0009(6) C16 .1085(9) .0890(9) .0566(6) .0359(8) .0309(6) .0253(7) C17 .1110(8) .0843(8) .0594(6) .0542(7) .0360(5) .0153(6) C18 .0687(5) .0438(6) .0433(4) .0041(5) .0250(4) .0006(4) C19 .0938(6) .0491(6) .0710(6) .0054(6) .0481(4) -.0010(5) C20 .1483(9) .0507(7) .0769(6) -.0024(7) .0643(6) -.0135(6) C21 .1670(10) .0523(7) .0573(6) -.0296(8) .0418(7) -.0137(6) C22 .0985(9) .0799(9) .0575(7) -.0289(8) .0171(6) -.0015(7) C23 .0708(6) .0604(7) .0579(6) -.0028(6) .0222(5) .0034(5) 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 . . 1.4060(10) yes O1 C2 . . 1.4310(10) yes O2 C3 . . 1.3860(10) yes O2 C4 . . 1.420(2) yes O3 C5 . . 1.402(2) yes O3 C6 . . 1.396(2) yes O4 C7 . . 1.441(2) yes O4 C8 . . 1.365(2) yes O5 C9 . . 1.408(2) yes O5 C10 . . 1.416(2) yes O5' C9' . . 1.441(9) no O5' C10 . . 1.574(3) no O6 C1 . . 1.4230(10) yes O6 C11 . . 1.4330(10) yes C1 C12 . . 1.530(2) no C1 C18 . . 1.5180(10) no C2 C3 . . 1.489(2) yes C4 C5 . . 1.492(2) yes C6 C7 . . 1.482(2) yes C8 C9 . . 1.483(2) yes C8 C9' . . 1.442(5) no C10 C11 . . 1.493(2) yes C12 C13 . . 1.368(2) no C12 C17 . . 1.384(2) no C13 C14 . . 1.383(2) no C14 C15 . . 1.347(2) no C15 C16 . . 1.354(2) no C16 C17 . . 1.376(2) no C18 C19 . . 1.378(2) no C18 C23 . . 1.387(2) no C19 C20 . . 1.379(2) no C20 C21 . . 1.359(2) no C21 C22 . . 1.384(3) no C22 C23 . . 1.378(2) no _cod_database_code 2007467